(2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide

C23H20N4OS — CID 7250660

IUPAC(2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide
SMILESCCc1cc(S[C@@H](C)C(=O)Nc2ccccc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C23H20N4OS/c1-3-16-13-21(29-15(2)23(28)25-17-9-5-4-6-10-17)27-20-12-8-7-11-19(20)26-22(27)18(16)14-24/h4-13,15H,3H2,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyZGPSHENQUPTETE-HNNXBMFYSA-N
MW400.51 g/mol
LogP5.04
Rot. Bonds5

About (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide

(2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide (PubChem CID 7250660) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide
PubChem CID7250660
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name(2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide
SMILESCCc1cc(S[C@@H](C)C(=O)Nc2ccccc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C23H20N4OS/c1-3-16-13-21(29-15(2)23(28)25-17-9-5-4-6-10-17)27-20-12-8-7-11-19(20)26-22(27)18(16)14-24/h4-13,15H,3H2,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyZGPSHENQUPTETE-HNNXBMFYSA-N
XLogP5.04
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate
CID 7250668
propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
CID 7250634
(2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide
CID 94034200
2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 7250701
1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250691
1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250626
N-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
CID 7250616
2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 7043764
(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
CID 51931551
2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
CID 6984555
N-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide
CID 41037826
(2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7224544

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide?
The IUPAC name of (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide (CID 7250660) is (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide?
The canonical SMILES for (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide is CCc1cc(S[C@@H](C)C(=O)Nc2ccccc2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide?
The InChIKey is ZGPSHENQUPTETE-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-3-16-13-21(29-15(2)23(28)25-17-9-5-4-6-10-17)27-20-12-8-7-11-19(20)26-22(27)18(16)14-24/h4-13,15H,3H2,1-2H3,(H,25,28)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide?
(2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide has a molecular weight of 400.51 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide is sourced from PubChem (CID 7250660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).