2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide

C24H22N4OS — CID 3905610

IUPAC2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide
SMILESCCCc1cc(SCC(=O)Nc2cccc(C)c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C24H22N4OS/c1-3-7-17-13-23(30-15-22(29)26-18-9-6-8-16(2)12-18)28-21-11-5-4-10-20(21)27-24(28)19(17)14-25/h4-6,8-13H,3,7,15H2,1-2H3,(H,26,29)
InChIKeyBWMJXZFXFFHRLU-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.35
Rot. Bonds6

About 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide

2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 3905610) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID3905610
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide
SMILESCCCc1cc(SCC(=O)Nc2cccc(C)c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C24H22N4OS/c1-3-7-17-13-23(30-15-22(29)26-18-9-6-8-16(2)12-18)28-21-11-5-4-10-20(21)27-24(28)19(17)14-25/h4-6,8-13H,3,7,15H2,1-2H3,(H,26,29)
InChIKeyBWMJXZFXFFHRLU-UHFFFAOYSA-N
XLogP5.35
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
CID 6984555
2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 7250701
N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
CID 3881735
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
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
propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
CID 7250634
(2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide
CID 7250660
2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 53028752
3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250649
ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate
CID 7250668

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide (CID 3905610) is 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide is CCCc1cc(SCC(=O)Nc2cccc(C)c2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is BWMJXZFXFFHRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-3-7-17-13-23(30-15-22(29)26-18-9-6-8-16(2)12-18)28-21-11-5-4-10-20(21)27-24(28)19(17)14-25/h4-6,8-13H,3,7,15H2,1-2H3,(H,26,29).
What are the key properties of 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide?
2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 414.53 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 3905610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).