2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide

C17H28N6O2 — CID 56905722

IUPAC2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCCCn1cnnc1CNC(=O)CC1C(=O)NCCN1CC=C(C)C
InChIInChI=1S/C17H28N6O2/c1-4-7-23-12-20-21-15(23)11-19-16(24)10-14-17(25)18-6-9-22(14)8-5-13(2)3/h5,12,14H,4,6-11H2,1-3H3,(H,18,25)(H,19,24)
InChIKeyKFJSQSDIRCXYSK-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.46
Rot. Bonds8

About 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide

2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 56905722) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID56905722
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCCCn1cnnc1CNC(=O)CC1C(=O)NCCN1CC=C(C)C
InChIInChI=1S/C17H28N6O2/c1-4-7-23-12-20-21-15(23)11-19-16(24)10-14-17(25)18-6-9-22(14)8-5-13(2)3/h5,12,14H,4,6-11H2,1-3H3,(H,18,25)(H,19,24)
InChIKeyKFJSQSDIRCXYSK-UHFFFAOYSA-N
XLogP0.46
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide (CID 56905722) is 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide is CCCn1cnnc1CNC(=O)CC1C(=O)NCCN1CC=C(C)C.
What is the InChIKey of 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is KFJSQSDIRCXYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-4-7-23-12-20-21-15(23)11-19-16(24)10-14-17(25)18-6-9-22(14)8-5-13(2)3/h5,12,14H,4,6-11H2,1-3H3,(H,18,25)(H,19,24).
What are the key properties of 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide?
2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 348.45 g/mol, XLogP of 0.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 56905722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).