(3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide

C23H28N4O3 — CID 92876919

IUPAC(3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)[C@H]2CCCN(c3nc4ccc(C)cc4[nH]3)C2)c1
InChIInChI=1S/C23H28N4O3/c1-15-6-8-19-20(11-15)26-23(25-19)27-10-4-5-16(14-27)22(28)24-13-17-12-18(29-2)7-9-21(17)30-3/h6-9,11-12,16H,4-5,10,13-14H2,1-3H3,(H,24,28)(H,25,26)/t16-/m0/s1
InChIKeyOOFQTPQUDFHEIQ-INIZCTEOSA-N
MW408.50 g/mol
LogP3.42
Rot. Bonds6

About (3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide

(3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide (PubChem CID 92876919) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
PubChem CID92876919
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)[C@H]2CCCN(c3nc4ccc(C)cc4[nH]3)C2)c1
InChIInChI=1S/C23H28N4O3/c1-15-6-8-19-20(11-15)26-23(25-19)27-10-4-5-16(14-27)22(28)24-13-17-12-18(29-2)7-9-21(17)30-3/h6-9,11-12,16H,4-5,10,13-14H2,1-3H3,(H,24,28)(H,25,26)/t16-/m0/s1
InChIKeyOOFQTPQUDFHEIQ-INIZCTEOSA-N
XLogP3.42
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
CID 92876918
(3R)-N-[(2-methoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
CID 92876862
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
CID 92876835
1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 46359100
1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46359090
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 92876604
N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53071367
(3R)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 92876876
(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 92876557
1-(1H-benzimidazol-2-yl)-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 46359196
(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 92876841
(3R)-1-(1H-benzimidazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 92876760

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide (CID 92876919) is (3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide is COc1ccc(OC)c(CNC(=O)[C@H]2CCCN(c3nc4ccc(C)cc4[nH]3)C2)c1.
What is the InChIKey of (3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide?
The InChIKey is OOFQTPQUDFHEIQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-15-6-8-19-20(11-15)26-23(25-19)27-10-4-5-16(14-27)22(28)24-13-17-12-18(29-2)7-9-21(17)30-3/h6-9,11-12,16H,4-5,10,13-14H2,1-3H3,(H,24,28)(H,25,26)/t16-/m0/s1.
What are the key properties of (3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide?
(3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92876919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).