N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide

C17H24N4O2S — CID 72900046

IUPACN-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
SMILESCCSCCNC(=O)c1ccc2c(c1)nc(N1CC[C@H](O)C1)n2C
InChIInChI=1S/C17H24N4O2S/c1-3-24-9-7-18-16(23)12-4-5-15-14(10-12)19-17(20(15)2)21-8-6-13(22)11-21/h4-5,10,13,22H,3,6-9,11H2,1-2H3,(H,18,23)/t13-/m0/s1
InChIKeyLVVKAMPTRCGQLR-ZDUSSCGKSA-N
MW348.47 g/mol
LogP1.63
Rot. Bonds6

About N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide

N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 72900046) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
PubChem CID72900046
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC NameN-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
SMILESCCSCCNC(=O)c1ccc2c(c1)nc(N1CC[C@H](O)C1)n2C
InChIInChI=1S/C17H24N4O2S/c1-3-24-9-7-18-16(23)12-4-5-15-14(10-12)19-17(20(15)2)21-8-6-13(22)11-21/h4-5,10,13,22H,3,6-9,11H2,1-2H3,(H,18,23)/t13-/m0/s1
InChIKeyLVVKAMPTRCGQLR-ZDUSSCGKSA-N
XLogP1.63
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide
CID 72940357
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]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide
CID 72881756
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
(3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone
CID 72869622
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide
CID 134080884
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 N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide (CID 72900046) is N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide is CCSCCNC(=O)c1ccc2c(c1)nc(N1CC[C@H](O)C1)n2C.
What is the InChIKey of N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is LVVKAMPTRCGQLR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-3-24-9-7-18-16(23)12-4-5-15-14(10-12)19-17(20(15)2)21-8-6-13(22)11-21/h4-5,10,13,22H,3,6-9,11H2,1-2H3,(H,18,23)/t13-/m0/s1.
What are the key properties of N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide?
N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 348.47 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 72900046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).