1-[(3S)-1-methylsulfonylpiperidin-3-yl]-6-pyridin-4-ylbenzimidazole

C18H20N4O2S — CID 168926461

IUPAC1-[(3S)-1-methylsulfonylpiperidin-3-yl]-6-pyridin-4-ylbenzimidazole
SMILESCS(=O)(=O)N1CCC[C@H](n2cnc3ccc(-c4ccncc4)cc32)C1
InChIInChI=1S/C18H20N4O2S/c1-25(23,24)21-10-2-3-16(12-21)22-13-20-17-5-4-15(11-18(17)22)14-6-8-19-9-7-14/h4-9,11,13,16H,2-3,10,12H2,1H3/t16-/m0/s1
InChIKeyVXGAHBVETLLRIP-INIZCTEOSA-N
MW356.45 g/mol
LogP2.69
Rot. Bonds3

About 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-6-pyridin-4-ylbenzimidazole

1-[(3S)-1-methylsulfonylpiperidin-3-yl]-6-pyridin-4-ylbenzimidazole (PubChem CID 168926461) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-6-pyridin-4-ylbenzimidazole.

Molecular Properties

Compound Name1-[(3S)-1-methylsulfonylpiperidin-3-yl]-6-pyridin-4-ylbenzimidazole
PubChem CID168926461
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name1-[(3S)-1-methylsulfonylpiperidin-3-yl]-6-pyridin-4-ylbenzimidazole
SMILESCS(=O)(=O)N1CCC[C@H](n2cnc3ccc(-c4ccncc4)cc32)C1
InChIInChI=1S/C18H20N4O2S/c1-25(23,24)21-10-2-3-16(12-21)22-13-20-17-5-4-15(11-18(17)22)14-6-8-19-9-7-14/h4-9,11,13,16H,2-3,10,12H2,1H3/t16-/m0/s1
InChIKeyVXGAHBVETLLRIP-INIZCTEOSA-N
XLogP2.69
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-1-(1-methylsulfonylpiperidin-3-yl)benzimidazole
CID 122608654
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-pyridin-4-ylbenzamide
CID 118787590
4-(1-methylsulfonylpiperidin-3-yl)-5-pyridin-4-ylpyrimidine
CID 126468341
dimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 154859167
1-cyclopentyl-5,6-dimethylbenzimidazole
CID 115900464
3-(1-cyclopentylpiperidin-4-yl)benzimidazole-5-carboxylic acid
CID 68611173
4-(1-methylsulfonylpiperidin-3-yl)oxypyrimidine
CID 122260059
3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]imidazo[4,5-c]pyridine
CID 11713313
3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 82791330
1-[(3R)-1-propan-2-ylpiperidin-3-yl]benzimidazole
CID 141346102
tert-butyl 3-cyclobutylbenzimidazole-5-carboxylate
CID 170646085
3-(1-methyl-6-oxopiperidin-3-yl)benzimidazole-5-carboxylic acid
CID 82790720

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-6-pyridin-4-ylbenzimidazole?
The IUPAC name of 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-6-pyridin-4-ylbenzimidazole (CID 168926461) is 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-6-pyridin-4-ylbenzimidazole.
What is the SMILES notation for 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-6-pyridin-4-ylbenzimidazole?
The canonical SMILES for 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-6-pyridin-4-ylbenzimidazole is CS(=O)(=O)N1CCC[C@H](n2cnc3ccc(-c4ccncc4)cc32)C1.
What is the InChIKey of 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-6-pyridin-4-ylbenzimidazole?
The InChIKey is VXGAHBVETLLRIP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-25(23,24)21-10-2-3-16(12-21)22-13-20-17-5-4-15(11-18(17)22)14-6-8-19-9-7-14/h4-9,11,13,16H,2-3,10,12H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-6-pyridin-4-ylbenzimidazole?
1-[(3S)-1-methylsulfonylpiperidin-3-yl]-6-pyridin-4-ylbenzimidazole has a molecular weight of 356.45 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-6-pyridin-4-ylbenzimidazole is sourced from PubChem (CID 168926461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).