N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
Basic information
- CAS
733789-02-1- Standard SMILES
CC(Sc1nnnn1C)C(=O)Nc1ccc2c(c1)OCCO2- InChIKey
KBPHASNISTVRRC-UHFFFAOYSA-N- Molecular formula
- C13H15N5O3S
- Average molar mass
- 321.36 g/mol
- Monoisotopic mass
- 321.08956053
Names & identifiers
- Preferred name
- N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
- IUPAC
- N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
Names & synonyms
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamideMLS001033153CHEMBL1587940DTXSID601325209HMS2689I03AKOS017002331733789-02-1SMR000363701Z18519757N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]propanamide
Database identifiers
- CAS
733789-02-1- PubChem CID
- 5210656
- DTXSID
DTXSID601325209- ChEMBL
CHEMBL1587940
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 402
Experimental & physicochemical properties
Solubility40.3 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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