2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide

C24H28N6O3 — CID 42344754

IUPAC2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
SMILESCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2ccccc2-n2cncn2)cc1C
InChIInChI=1S/C24H28N6O3/c1-17-11-18(7-8-22(17)33-2)14-29-10-9-26-24(32)21(29)12-23(31)27-13-19-5-3-4-6-20(19)30-16-25-15-28-30/h3-8,11,15-16,21H,9-10,12-14H2,1-2H3,(H,26,32)(H,27,31)/t21-/m0/s1
InChIKeyCYMHAPLMLIAUKQ-NRFANRHFSA-N
MW448.53 g/mol
LogP1.59
Rot. Bonds8

About 2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide

2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide (PubChem CID 42344754) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
PubChem CID42344754
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
SMILESCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2ccccc2-n2cncn2)cc1C
InChIInChI=1S/C24H28N6O3/c1-17-11-18(7-8-22(17)33-2)14-29-10-9-26-24(32)21(29)12-23(31)27-13-19-5-3-4-6-20(19)30-16-25-15-28-30/h3-8,11,15-16,21H,9-10,12-14H2,1-2H3,(H,26,32)(H,27,31)/t21-/m0/s1
InChIKeyCYMHAPLMLIAUKQ-NRFANRHFSA-N
XLogP1.59
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide
CID 45215989
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 42196097
(3S)-4-[(4-methoxy-3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95711036
N,N-diethyl-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95727326
2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 45198435
2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide
CID 95727216
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42215171
2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-phenylpropyl)acetamide
CID 45224138
3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-one
CID 45172603
2-[(2S)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide
CID 26394507
N-[(4-chlorophenyl)methyl]-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45187128
N-(2-amino-2-oxoethyl)-2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56891969

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide (CID 42344754) is 2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide is COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2ccccc2-n2cncn2)cc1C.
What is the InChIKey of 2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?
The InChIKey is CYMHAPLMLIAUKQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-17-11-18(7-8-22(17)33-2)14-29-10-9-26-24(32)21(29)12-23(31)27-13-19-5-3-4-6-20(19)30-16-25-15-28-30/h3-8,11,15-16,21H,9-10,12-14H2,1-2H3,(H,26,32)(H,27,31)/t21-/m0/s1.
What are the key properties of 2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?
2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 448.53 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 42344754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).