(2S)-N-(6-chloro-1H-benzimidazol-2-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide

C17H21ClN4O2 — CID 67953333

IUPAC(2S)-N-(6-chloro-1H-benzimidazol-2-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2[nH]1)[C@@H]1CCCN1C1CCOCC1
InChIInChI=1S/C17H21ClN4O2/c18-11-3-4-13-14(10-11)20-17(19-13)21-16(23)15-2-1-7-22(15)12-5-8-24-9-6-12/h3-4,10,12,15H,1-2,5-9H2,(H2,19,20,21,23)/t15-/m0/s1
InChIKeyJFVWCMCMPXIQLF-HNNXBMFYSA-N
MW348.83 g/mol
LogP2.80
Rot. Bonds3

About (2S)-N-(6-chloro-1H-benzimidazol-2-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide

(2S)-N-(6-chloro-1H-benzimidazol-2-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 67953333) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is (2S)-N-(6-chloro-1H-benzimidazol-2-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(6-chloro-1H-benzimidazol-2-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
PubChem CID67953333
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name(2S)-N-(6-chloro-1H-benzimidazol-2-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2[nH]1)[C@@H]1CCCN1C1CCOCC1
InChIInChI=1S/C17H21ClN4O2/c18-11-3-4-13-14(10-11)20-17(19-13)21-16(23)15-2-1-7-22(15)12-5-8-24-9-6-12/h3-4,10,12,15H,1-2,5-9H2,(H2,19,20,21,23)/t15-/m0/s1
InChIKeyJFVWCMCMPXIQLF-HNNXBMFYSA-N
XLogP2.80
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-1H-benzimidazol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 10446295
[(2S,4S)-4-[4-(6-chloro-1H-benzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 66559299
6-chloro-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]-1H-benzimidazole-2-sulfonamide
CID 57392347
2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4(3H)-one
CID 136041775
1,3,8-Triazaspiro(4.5)decan-4-one, 8-((5-chloro-2-benzimidazolyl)methyl)-3-methyl-1-phenyl-
CID 297019
1-(6-chloro-1H-benzimidazol-2-yl)-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 16031008
US10166214, Example 11
CID 86293127
US10166214, Example 169
CID 117709207
1-(6-chloro-1H-benzimidazol-2-yl)-N-(3-methylbutyl)piperidine-4-carboxamide
CID 16030996
1-(6-chloro-1H-1,3-benzimidazol-2-yl)-N~4~-(3-ethoxypropyl)-4-piperidinecarboxamide
CID 16031006
6-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-1H-benzimidazole-2-carboxamide
CID 44395336
N-(6-chloro-1H-benzimidazol-2-yl)-4-methylpiperazine-1-carboxamide
CID 44395361

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-chloro-1H-benzimidazol-2-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(6-chloro-1H-benzimidazol-2-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide (CID 67953333) is (2S)-N-(6-chloro-1H-benzimidazol-2-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(6-chloro-1H-benzimidazol-2-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(6-chloro-1H-benzimidazol-2-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide is O=C(Nc1nc2ccc(Cl)cc2[nH]1)[C@@H]1CCCN1C1CCOCC1.
What is the InChIKey of (2S)-N-(6-chloro-1H-benzimidazol-2-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is JFVWCMCMPXIQLF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c18-11-3-4-13-14(10-11)20-17(19-13)21-16(23)15-2-1-7-22(15)12-5-8-24-9-6-12/h3-4,10,12,15H,1-2,5-9H2,(H2,19,20,21,23)/t15-/m0/s1.
What are the key properties of (2S)-N-(6-chloro-1H-benzimidazol-2-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
(2S)-N-(6-chloro-1H-benzimidazol-2-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-chloro-1H-benzimidazol-2-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 67953333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).