N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide

C22H17ClN4OS — CID 3881735

IUPACN-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)cc1Cl
InChIInChI=1S/C22H17ClN4OS/c1-13-7-8-15(10-17(13)23)25-20(28)12-29-21-9-14(2)16(11-24)22-26-18-5-3-4-6-19(18)27(21)22/h3-10H,12H2,1-2H3,(H,25,28)
InChIKeyIDHQJVDBFZNTBG-UHFFFAOYSA-N
MW420.93 g/mol
LogP5.36
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide

N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide (PubChem CID 3881735) has the molecular formula C22H17ClN4OS and a molecular weight of 420.93 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
PubChem CID3881735
Molecular FormulaC22H17ClN4OS
Molecular Weight420.93 g/mol
Exact Mass420.08
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)cc1Cl
InChIInChI=1S/C22H17ClN4OS/c1-13-7-8-15(10-17(13)23)25-20(28)12-29-21-9-14(2)16(11-24)22-26-18-5-3-4-6-19(18)27(21)22/h3-10H,12H2,1-2H3,(H,25,28)
InChIKeyIDHQJVDBFZNTBG-UHFFFAOYSA-N
XLogP5.36
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.93
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide (CID 3881735) is N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide is Cc1ccc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide?
The InChIKey is IDHQJVDBFZNTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4OS/c1-13-7-8-15(10-17(13)23)25-20(28)12-29-21-9-14(2)16(11-24)22-26-18-5-3-4-6-19(18)27(21)22/h3-10H,12H2,1-2H3,(H,25,28).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide?
N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide has a molecular weight of 420.93 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide is sourced from PubChem (CID 3881735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).