(2S)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpiperazine-1-carboxamide

C17H24N6O — CID 97312001

IUPAC(2S)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpiperazine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCN(C)C[C@@H]1c1ccccc1)c1nncn1C
InChIInChI=1S/C17H24N6O/c1-13(16-20-18-12-22(16)3)19-17(24)23-10-9-21(2)11-15(23)14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,19,24)/t13-,15-/m1/s1
InChIKeyWSZZJYUKUQFIMP-UKRRQHHQSA-N
MW328.42 g/mol
LogP1.57
Rot. Bonds3

About (2S)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpiperazine-1-carboxamide

(2S)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpiperazine-1-carboxamide (PubChem CID 97312001) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is (2S)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpiperazine-1-carboxamide
PubChem CID97312001
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name(2S)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpiperazine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCN(C)C[C@@H]1c1ccccc1)c1nncn1C
InChIInChI=1S/C17H24N6O/c1-13(16-20-18-12-22(16)3)19-17(24)23-10-9-21(2)11-15(23)14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,19,24)/t13-,15-/m1/s1
InChIKeyWSZZJYUKUQFIMP-UKRRQHHQSA-N
XLogP1.57
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methyl-2-phenylpiperazine-1-carbonyl)amino]propanoic acid
CID 61181654
(2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 94120095
(2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-2-phenylpiperazine-1-carboxamide
CID 95126723
N-(2-chloropropanoyl)-4-methyl-2-phenylpiperazine-1-carboxamide
CID 43328757
(2R)-2-(4-ethoxyphenyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxamide
CID 94120113
N-[cyclopropyl(phenyl)methyl]-4-methyl-2-phenylpiperazine-1-carboxamide
CID 75865061
(3R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 96566335
tert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate
CID 98853805
1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 51924021
4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 97089842
(2R)-4-methyl-N-(1-methyl-6-oxo-3-pyridinyl)-2-phenylpiperazine-1-carboxamide
CID 97314638
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid
CID 60941368

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpiperazine-1-carboxamide?
The IUPAC name of (2S)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpiperazine-1-carboxamide (CID 97312001) is (2S)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpiperazine-1-carboxamide is C[C@@H](NC(=O)N1CCN(C)C[C@@H]1c1ccccc1)c1nncn1C.
What is the InChIKey of (2S)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpiperazine-1-carboxamide?
The InChIKey is WSZZJYUKUQFIMP-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H24N6O/c1-13(16-20-18-12-22(16)3)19-17(24)23-10-9-21(2)11-15(23)14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,19,24)/t13-,15-/m1/s1.
What are the key properties of (2S)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpiperazine-1-carboxamide?
(2S)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpiperazine-1-carboxamide has a molecular weight of 328.42 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 97312001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).