N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide

C23H19ClN4O2S — CID 4852661

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C23H19ClN4O2S/c1-13-9-22(28-19-7-5-4-6-17(19)27-23(28)15(13)11-25)31-12-21(29)26-18-8-14(2)16(24)10-20(18)30-3/h4-10H,12H2,1-3H3,(H,26,29)
InChIKeyCVXVOZZXSSVDKI-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.37
Rot. Bonds5

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide (PubChem CID 4852661) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
PubChem CID4852661
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C23H19ClN4O2S/c1-13-9-22(28-19-7-5-4-6-17(19)27-23(28)15(13)11-25)31-12-21(29)26-18-8-14(2)16(24)10-20(18)30-3/h4-10H,12H2,1-3H3,(H,26,29)
InChIKeyCVXVOZZXSSVDKI-UHFFFAOYSA-N
XLogP5.37
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
CID 3881735
2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 7250701
2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 40633544
1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7487982
1-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7224943
3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7224950
N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylsulfanylacetamide
CID 895197
N-(4-chloro-2-methoxy-5-methylphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 7402984
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide
CID 108956910
(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
CID 51931551
1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250626
3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4271577

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide (CID 4852661) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide is COc1cc(Cl)c(C)cc1NC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide?
The InChIKey is CVXVOZZXSSVDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-13-9-22(28-19-7-5-4-6-17(19)27-23(28)15(13)11-25)31-12-21(29)26-18-8-14(2)16(24)10-20(18)30-3/h4-10H,12H2,1-3H3,(H,26,29).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide has a molecular weight of 450.95 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide is sourced from PubChem (CID 4852661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).