(3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide

C18H21ClN4O2 — CID 25274345

IUPAC(3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide
SMILESO=C(NCc1ncc[nH]1)[C@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H21ClN4O2/c19-15-4-1-13(2-5-15)7-10-23-12-14(3-6-17(23)24)18(25)22-11-16-20-8-9-21-16/h1-2,4-5,8-9,14H,3,6-7,10-12H2,(H,20,21)(H,22,25)/t14-/m0/s1
InChIKeySDWJADBFKDSIMD-AWEZNQCLSA-N
MW360.85 g/mol
LogP2.16
Rot. Bonds6

About (3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide

(3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide (PubChem CID 25274345) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is (3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide
PubChem CID25274345
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name(3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide
SMILESO=C(NCc1ncc[nH]1)[C@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H21ClN4O2/c19-15-4-1-13(2-5-15)7-10-23-12-14(3-6-17(23)24)18(25)22-11-16-20-8-9-21-16/h1-2,4-5,8-9,14H,3,6-7,10-12H2,(H,20,21)(H,22,25)/t14-/m0/s1
InChIKeySDWJADBFKDSIMD-AWEZNQCLSA-N
XLogP2.16
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1H-imidazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 72921861
(3S)-N-(1H-imidazol-2-ylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 97126009
(3S)-1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 25370090
1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide
CID 72838964
(3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide
CID 136748649
1-[2-(4-chlorophenyl)ethyl]-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 113185012
(3R)-N-[2-(4-chlorophenyl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 95221049
(3S)-1-(4-chlorobenzoyl)-N-(1H-imidazol-2-ylmethyl)piperidine-3-carboxamide
CID 95768953
(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9374483
1-[2-(4-chlorophenyl)ethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide
CID 24817059
1-[(4-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 45234331
(3R)-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 97151949

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide (CID 25274345) is (3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide is O=C(NCc1ncc[nH]1)[C@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide?
The InChIKey is SDWJADBFKDSIMD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c19-15-4-1-13(2-5-15)7-10-23-12-14(3-6-17(23)24)18(25)22-11-16-20-8-9-21-16/h1-2,4-5,8-9,14H,3,6-7,10-12H2,(H,20,21)(H,22,25)/t14-/m0/s1.
What are the key properties of (3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide?
(3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide has a molecular weight of 360.85 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 25274345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).