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

C17H16N4O2S — CID 94034200

IUPAC(2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide
SMILESCONC(=O)[C@@H](C)Sc1cc(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C17H16N4O2S/c1-10-8-15(24-11(2)17(22)20-23-3)21-14-7-5-4-6-13(14)19-16(21)12(10)9-18/h4-8,11H,1-3H3,(H,20,22)/t11-/m1/s1
InChIKeyLHCASPMZHIXNIQ-LLVKDONJSA-N
MW340.41 g/mol
LogP2.83
Rot. Bonds4

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

(2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide (PubChem CID 94034200) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide.

Molecular Properties

Compound Name(2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide
PubChem CID94034200
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name(2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide
SMILESCONC(=O)[C@@H](C)Sc1cc(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C17H16N4O2S/c1-10-8-15(24-11(2)17(22)20-23-3)21-14-7-5-4-6-13(14)19-16(21)12(10)9-18/h4-8,11H,1-3H3,(H,20,22)/t11-/m1/s1
InChIKeyLHCASPMZHIXNIQ-LLVKDONJSA-N
XLogP2.83
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
CID 51931551
1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7224961
2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 40633544
N-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide
CID 41037826
(2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide
CID 7250660
methyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate
CID 3819362
1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3824744
ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate
CID 7250668
1-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7224943
1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7487982
3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7224950
1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7160898

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide?
The IUPAC name of (2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide (CID 94034200) is (2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide.
What is the SMILES notation for (2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide?
The canonical SMILES for (2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide is CONC(=O)[C@@H](C)Sc1cc(C)c(C#N)c2nc3ccccc3n12.
What is the InChIKey of (2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide?
The InChIKey is LHCASPMZHIXNIQ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-10-8-15(24-11(2)17(22)20-23-3)21-14-7-5-4-6-13(14)19-16(21)12(10)9-18/h4-8,11H,1-3H3,(H,20,22)/t11-/m1/s1.
What are the key properties of (2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide?
(2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide has a molecular weight of 340.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide is sourced from PubChem (CID 94034200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).