N-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide

C23H20N4O3S2 — CID 41037826

IUPACN-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide
SMILESCc1cc(S[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C23H20N4O3S2/c1-14-12-21(27-20-7-5-4-6-19(20)25-23(27)18(14)13-24)31-15(2)22(28)16-8-10-17(11-9-16)26-32(3,29)30/h4-12,15,26H,1-3H3/t15-/m0/s1
InChIKeyNSDPAVLNOUYNOB-HNNXBMFYSA-N
MW464.57 g/mol
LogP4.40
Rot. Bonds6

About N-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide

N-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide (PubChem CID 41037826) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide
PubChem CID41037826
Molecular FormulaC23H20N4O3S2
Molecular Weight464.57 g/mol
Exact Mass464.10
IUPAC NameN-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide
SMILESCc1cc(S[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C23H20N4O3S2/c1-14-12-21(27-20-7-5-4-6-19(20)25-23(27)18(14)13-24)31-15(2)22(28)16-8-10-17(11-9-16)26-32(3,29)30/h4-12,15,26H,1-3H3/t15-/m0/s1
InChIKeyNSDPAVLNOUYNOB-HNNXBMFYSA-N
XLogP4.40
TPSA104.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7224961
(2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide
CID 94034200
(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
CID 51931551
(2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide
CID 7250660
1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7160898
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
1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 88919839
1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7225004
1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4157319
1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3824744
1-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7224943

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide (CID 41037826) is N-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide is Cc1cc(S[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of N-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide?
The InChIKey is NSDPAVLNOUYNOB-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20N4O3S2/c1-14-12-21(27-20-7-5-4-6-19(20)25-23(27)18(14)13-24)31-15(2)22(28)16-8-10-17(11-9-16)26-32(3,29)30/h4-12,15,26H,1-3H3/t15-/m0/s1.
What are the key properties of N-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide?
N-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide has a molecular weight of 464.57 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 41037826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).