(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide

C22H25ClN4OS — CID 92876664

IUPAC(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
SMILESCSc1ccc(CCNC(=O)[C@@H]2CCCN(c3nc4ccc(Cl)cc4[nH]3)C2)cc1
InChIInChI=1S/C22H25ClN4OS/c1-29-18-7-4-15(5-8-18)10-11-24-21(28)16-3-2-12-27(14-16)22-25-19-9-6-17(23)13-20(19)26-22/h4-9,13,16H,2-3,10-12,14H2,1H3,(H,24,28)(H,25,26)/t16-/m1/s1
InChIKeyIYPCMOHGAZZBTP-MRXNPFEDSA-N
MW428.99 g/mol
LogP4.51
Rot. Bonds6

About (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide

(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 92876664) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID92876664
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC Name(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
SMILESCSc1ccc(CCNC(=O)[C@@H]2CCCN(c3nc4ccc(Cl)cc4[nH]3)C2)cc1
InChIInChI=1S/C22H25ClN4OS/c1-29-18-7-4-15(5-8-18)10-11-24-21(28)16-3-2-12-27(14-16)22-25-19-9-6-17(23)13-20(19)26-22/h4-9,13,16H,2-3,10-12,14H2,1H3,(H,24,28)(H,25,26)/t16-/m1/s1
InChIKeyIYPCMOHGAZZBTP-MRXNPFEDSA-N
XLogP4.51
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 92876577
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 92876600
(3R)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 92876520
1-(6-bromo-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 46359098
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
CID 92876835
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 92876604
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 92876642
(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 92876841
1-(1H-benzimidazol-2-yl)-N-[2-(3,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 140931154
(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide
CID 92876535
1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 46259508
(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(5-methyl-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 92876891

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide (CID 92876664) is (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide is CSc1ccc(CCNC(=O)[C@@H]2CCCN(c3nc4ccc(Cl)cc4[nH]3)C2)cc1.
What is the InChIKey of (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is IYPCMOHGAZZBTP-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-29-18-7-4-15(5-8-18)10-11-24-21(28)16-3-2-12-27(14-16)22-25-19-9-6-17(23)13-20(19)26-22/h4-9,13,16H,2-3,10-12,14H2,1H3,(H,24,28)(H,25,26)/t16-/m1/s1.
What are the key properties of (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide?
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 428.99 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 92876664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).