N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide

C20H22N4OS — CID 112795701

IUPACN-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide
SMILESCCCCN(C)C(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C20H22N4OS/c1-4-5-10-23(3)18(25)13-26-19-11-14(2)15(12-21)20-22-16-8-6-7-9-17(16)24(19)20/h6-9,11H,4-5,10,13H2,1-3H3
InChIKeyWIXBDTAIYUSRLH-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.02
Rot. Bonds6

About N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide

N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide (PubChem CID 112795701) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide
PubChem CID112795701
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide
SMILESCCCCN(C)C(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C20H22N4OS/c1-4-5-10-23(3)18(25)13-26-19-11-14(2)15(12-21)20-22-16-8-6-7-9-17(16)24(19)20/h6-9,11H,4-5,10,13H2,1-3H3
InChIKeyWIXBDTAIYUSRLH-UHFFFAOYSA-N
XLogP4.02
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide 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

1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7225004
1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7160898
3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7224950
1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3824744
3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4271577
3-methyl-1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 16608807
N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
CID 3881735
2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 40633544
2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
CID 6984555
1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7487982
3-methyl-1-[(3-methylphenyl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7225014
2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 7250701

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide?
The IUPAC name of N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide (CID 112795701) is N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide is CCCCN(C)C(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12.
What is the InChIKey of N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide?
The InChIKey is WIXBDTAIYUSRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-4-5-10-23(3)18(25)13-26-19-11-14(2)15(12-21)20-22-16-8-6-7-9-17(16)24(19)20/h6-9,11H,4-5,10,13H2,1-3H3.
What are the key properties of N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide?
N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide has a molecular weight of 366.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 112795701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).