Methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate
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Basic information
- CAS
516457-92-4- Standard SMILES
COC(=O)Cc1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1- InChIKey
AFXAQRWZJOIFGM-UHFFFAOYSA-N- Molecular formula
- C22H25N3O4S
- Average molar mass
- 427.5 g/mol
Names & identifiers
- Preferred name
- Methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate
- IUPAC
- methyl 2-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate
- English name
- methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate
- Molecular formula
- C22H25N3O4S
- Molecular weight
- 427.52
Names & synonyms
516457-92-4methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetatemethyl 2-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetateAJ-292/42034379STK142783AKOS002335791ST50763512methyl 2-(4-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbothioamido)phenyl)acetatemethyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)phenyl]acetateMETHYL 2-[4-({[4-(1,3-BENZODIOXOL-5-YLMETHYL)PIPERAZINO]CARBOTHIOYL}AMINO)PHENYL]ACETATEmethyl 2-[4-({[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl]thioxomet hyl}amino)phenyl]acetateBenzeneacetic acid, 4-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]thioxomethyl]amino]-, methyl ester
Database identifiers
- CAS
516457-92-4
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 95.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 591
Physicochemical properties
- Boiling point
- 545.1 · 545.1±60.0 °C(Predicted)
- Density
- 1.347 · 1.347±0.06 g/cm3(Predicted)
- pka
- 14.06 · 14.06±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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