7-Fluoro-2-oxo-4-(2-(4-(thieno(3,2-c)pyridin-4-yl)piperazin-1-yl)ethyl)-1,2-dihydroquinoline-1-acetamide
Basic information
- CAS
189003-92-7- Standard SMILES
NC(=O)Cn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2ccc(F)cc21- InChIKey
JDLYOFUDIKMYBL-UHFFFAOYSA-N- Molecular formula
- C24H24FN5O2S
- Average molar mass
- 465.5 g/mol
- Monoisotopic mass
- 465.16347436
Overview
structure in first source
Names & identifiers
- Preferred name
- 7-Fluoro-2-oxo-4-(2-(4-(thieno(3,2-c)pyridin-4-yl)piperazin-1-yl)ethyl)-1,2-dihydroquinoline-1-acetamide
- IUPAC
- 2-[7-fluoro-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinolin-1-yl]acetamide
- English name
- 2-{7-Fluoro-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinolin-1(2H)-yl}acetamide
- Molecular formula
- C24H24FN5O2S
- Molecular weight
- 465.54
Names & synonyms
7-fluoro-2-oxo-4-(2-(4-(thieno(3,2-c)pyridin-4-yl)piperazin-1-yl)ethyl)-1,2-dihydroquinoline-1-acetamideRefChem:190728Trelanserin189003-92-7Trelanserin [INN]SL 650472UNII-QUD44MBL5SQUD44MBL5SDTXSID20473552-[7-fluoro-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinolin-1-yl]acetamideSL65.0472Sl650472
Show more names
1(2H)-QuinolineacetaMide,7-fluoro-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-yl-1-piperazinyl)ethyl]-
SL-6504722-{7-Fluoro-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinolin-1(2H)-yl}acetamidetrelanserinatrelanserine2-(7-Fluoro-2-oxo-4-(2-(4-(thieno[3,2-c]pyridin-4-yl)piperazin-1-yl)ethyl)quinolin-1(2H)-yl)acetamide2-[7-Fluoro-2-oxo-4-{2-[4-(thieno[3,2-c]pyridin-4-yl)piperazin-1-yl]ethyl}quinolin-1(2H)-yl]acetamideorb1695018SCHEMBL1774264
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 774
Experimental & physicochemical properties
Collision Cross Section202.8 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2047355]
Physicochemical properties
- Boiling point
- 703.9 · 703.9±60.0 °C(Predicted)
- Density
- 1.365 · 1.365±0.06 g/cm3(Predicted)
- pka
- 15.57 · 15.57±0.40(Predicted)
- FDA UNII
- 44 MBL5S · QUD44MBL5S
Chemistry & industry
Applications
UsesTrelanserin (SL-650472) is a 5-HT receptor antagonist and also an effective in vitro smooth muscle contraction antagonist, competing against the contractions induced by sumatriptan (HY-B0121B) with a pA2 of 8.17±0.36[1].
Related reactions
2 records
Compound notes
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