(3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide

C17H21N5O3 — CID 136748649

IUPAC(3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide
SMILESO=C(NCc1n[nH]c(=O)[nH]1)[C@H]1CCC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C17H21N5O3/c23-15-7-6-13(16(24)18-10-14-19-17(25)21-20-14)11-22(15)9-8-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,24)(H2,19,20,21,25)/t13-/m0/s1
InChIKeyTWOLQIFXNJFCRK-ZDUSSCGKSA-N
MW343.39 g/mol
LogP0.20
Rot. Bonds6

About (3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide

(3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide (PubChem CID 136748649) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is (3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide
PubChem CID136748649
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name(3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide
SMILESO=C(NCc1n[nH]c(=O)[nH]1)[C@H]1CCC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C17H21N5O3/c23-15-7-6-13(16(24)18-10-14-19-17(25)21-20-14)11-22(15)9-8-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,24)(H2,19,20,21,25)/t13-/m0/s1
InChIKeyTWOLQIFXNJFCRK-ZDUSSCGKSA-N
XLogP0.20
TPSA110.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1-[(3-methoxyphenyl)methyl]-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
CID 136748664
N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
CID 24790154
(3R)-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
CID 25395723
N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
CID 45203882
6-oxo-1-(2-phenylethyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
CID 45199030
N-(1H-indol-4-ylmethyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
CID 24790535
(3S)-6-oxo-1-(2-phenylethyl)-N-(2-pyridin-3-ylethyl)piperidine-3-carboxamide
CID 42592382
(3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide
CID 25274345
(3S)-N-cyclopropyl-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
CID 97114789
N-(1H-imidazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 72921861
6-oxo-1-(4-phenylbutyl)piperidine-3-carboxylic acid
CID 114333959
N-(3-indol-1-ylpropyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56701349

Frequently Asked Questions

What is the IUPAC name of (3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide (CID 136748649) is (3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide is O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1CCC(=O)N(CCc2ccccc2)C1.
What is the InChIKey of (3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide?
The InChIKey is TWOLQIFXNJFCRK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N5O3/c23-15-7-6-13(16(24)18-10-14-19-17(25)21-20-14)11-22(15)9-8-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,24)(H2,19,20,21,25)/t13-/m0/s1.
What are the key properties of (3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide?
(3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 136748649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).