N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide

C19H22N4OS — CID 27448120

IUPACN-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)N[C@H](CC(C)C)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H22N4OS/c1-12(2)11-16(17-21-14-8-4-5-9-15(14)22-17)23-18(24)13-7-6-10-20-19(13)25-3/h4-10,12,16H,11H2,1-3H3,(H,21,22)(H,23,24)/t16-/m1/s1
InChIKeyUHBGGKRJLQEJDT-MRXNPFEDSA-N
MW354.48 g/mol
LogP4.20
Rot. Bonds6

About N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 27448120) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID27448120
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC NameN-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)N[C@H](CC(C)C)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H22N4OS/c1-12(2)11-16(17-21-14-8-4-5-9-15(14)22-17)23-18(24)13-7-6-10-20-19(13)25-3/h4-10,12,16H,11H2,1-3H3,(H,21,22)(H,23,24)/t16-/m1/s1
InChIKeyUHBGGKRJLQEJDT-MRXNPFEDSA-N
XLogP4.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]pyridine-2-carboxamide
CID 41036697
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-bromo-4-fluorobenzamide
CID 55430385
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,5-dimethylpyrrole-2-carboxamide
CID 112802220
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 112798367
N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-2-fluorobenzamide
CID 948873
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4,5-dimethylthiophene-2-carboxamide
CID 112798359
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-fluoro-2-(tetrazol-1-yl)benzamide
CID 91821012
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 112820972
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 47012134
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(methylamino)butanamide
CID 119836758
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]pentanamide
CID 119836762
N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 40790316

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide (CID 27448120) is N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)N[C@H](CC(C)C)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is UHBGGKRJLQEJDT-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-12(2)11-16(17-21-14-8-4-5-9-15(14)22-17)23-18(24)13-7-6-10-20-19(13)25-3/h4-10,12,16H,11H2,1-3H3,(H,21,22)(H,23,24)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide?
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 354.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 27448120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).