2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide

C16H22N4O4S — CID 72940357

IUPAC2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide
SMILESCn1c(N2CC[C@H](O)C2)nc2cc(C(=O)NCCS(C)(=O)=O)ccc21
InChIInChI=1S/C16H22N4O4S/c1-19-14-4-3-11(15(22)17-6-8-25(2,23)24)9-13(14)18-16(19)20-7-5-12(21)10-20/h3-4,9,12,21H,5-8,10H2,1-2H3,(H,17,22)/t12-/m0/s1
InChIKeyVMQTZMPYNPVIDT-LBPRGKRZSA-N
MW366.44 g/mol
LogP-0.08
Rot. Bonds5

About 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide

2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide (PubChem CID 72940357) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide
PubChem CID72940357
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide
SMILESCn1c(N2CC[C@H](O)C2)nc2cc(C(=O)NCCS(C)(=O)=O)ccc21
InChIInChI=1S/C16H22N4O4S/c1-19-14-4-3-11(15(22)17-6-8-25(2,23)24)9-13(14)18-16(19)20-7-5-12(21)10-20/h3-4,9,12,21H,5-8,10H2,1-2H3,(H,17,22)/t12-/m0/s1
InChIKeyVMQTZMPYNPVIDT-LBPRGKRZSA-N
XLogP-0.08
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
CID 72900046
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide
CID 72881756
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 72939524
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxamide
CID 72892162
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide
CID 91793735
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(1-propylimidazol-2-yl)methyl]benzimidazole-5-carboxamide
CID 72906682
N-ethyl-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide
CID 72839994
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(thian-4-yl)benzimidazole-5-carboxamide
CID 72930074
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide
CID 134080884
(3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone
CID 72869622
2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid
CID 134704013
1-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 72927304

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide (CID 72940357) is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide is Cn1c(N2CC[C@H](O)C2)nc2cc(C(=O)NCCS(C)(=O)=O)ccc21.
What is the InChIKey of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide?
The InChIKey is VMQTZMPYNPVIDT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-19-14-4-3-11(15(22)17-6-8-25(2,23)24)9-13(14)18-16(19)20-7-5-12(21)10-20/h3-4,9,12,21H,5-8,10H2,1-2H3,(H,17,22)/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide?
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide has a molecular weight of 366.44 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 72940357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).