4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide

C20H28N6O2 — CID 110085990

IUPAC4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide
SMILESCNC(=O)C1CN(C(=O)Cn2nc(C)nc2C)CCN1CCc1ccccc1
InChIInChI=1S/C20H28N6O2/c1-15-22-16(2)26(23-15)14-19(27)25-12-11-24(18(13-25)20(28)21-3)10-9-17-7-5-4-6-8-17/h4-8,18H,9-14H2,1-3H3,(H,21,28)
InChIKeyJIRSLUJOFQIVPQ-UHFFFAOYSA-N
MW384.48 g/mol
LogP0.40
Rot. Bonds6

About 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide

4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide (PubChem CID 110085990) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide
PubChem CID110085990
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide
SMILESCNC(=O)C1CN(C(=O)Cn2nc(C)nc2C)CCN1CCc1ccccc1
InChIInChI=1S/C20H28N6O2/c1-15-22-16(2)26(23-15)14-19(27)25-12-11-24(18(13-25)20(28)21-3)10-9-17-7-5-4-6-8-17/h4-8,18H,9-14H2,1-3H3,(H,21,28)
InChIKeyJIRSLUJOFQIVPQ-UHFFFAOYSA-N
XLogP0.40
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide with MolForge

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Related Compounds

(2R)-1-benzyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperazine-2-carboxamide
CID 125008674
(2R)-4-(3-methoxypropanoyl)-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide
CID 124940245
4-(3-methoxypropanoyl)-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide
CID 110086321
4-[2-(methanesulfonamido)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide
CID 110086102
(2S)-N-methyl-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)piperazine-2-carboxamide
CID 124984883
(2S)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide
CID 124956948
(2R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide
CID 124956947
(2S)-N-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-1-(2-phenylethyl)piperazine-2-carboxamide
CID 125018642
(2R)-N-methyl-4-(4-methylpyrimidine-5-carbonyl)-1-(2-phenylethyl)piperazine-2-carboxamide
CID 125025072
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 70744688
4-[2-(2-oxopyrrolidin-1-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide
CID 110086526
2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
CID 70705389

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide?
The IUPAC name of 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide (CID 110085990) is 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide.
What is the SMILES notation for 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide?
The canonical SMILES for 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide is CNC(=O)C1CN(C(=O)Cn2nc(C)nc2C)CCN1CCc1ccccc1.
What is the InChIKey of 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide?
The InChIKey is JIRSLUJOFQIVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-15-22-16(2)26(23-15)14-19(27)25-12-11-24(18(13-25)20(28)21-3)10-9-17-7-5-4-6-8-17/h4-8,18H,9-14H2,1-3H3,(H,21,28).
What are the key properties of 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide?
4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide is sourced from PubChem (CID 110085990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).