2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

C15H26N6O2 — CID 56917479

IUPAC2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCc1nc(CNC(=O)CC2C(=O)NCCN2CCC(C)C)n[nH]1
InChIInChI=1S/C15H26N6O2/c1-10(2)4-6-21-7-5-16-15(23)12(21)8-14(22)17-9-13-18-11(3)19-20-13/h10,12H,4-9H2,1-3H3,(H,16,23)(H,17,22)(H,18,19,20)
InChIKeyIGPNFUFCSILWOE-UHFFFAOYSA-N
MW322.41 g/mol
LogP-0.03
Rot. Bonds7

About 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 56917479) has the molecular formula C15H26N6O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID56917479
Molecular FormulaC15H26N6O2
Molecular Weight322.41 g/mol
Exact Mass322.21
IUPAC Name2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCc1nc(CNC(=O)CC2C(=O)NCCN2CCC(C)C)n[nH]1
InChIInChI=1S/C15H26N6O2/c1-10(2)4-6-21-7-5-16-15(23)12(21)8-14(22)17-9-13-18-11(3)19-20-13/h10,12H,4-9H2,1-3H3,(H,16,23)(H,17,22)(H,18,19,20)
InChIKeyIGPNFUFCSILWOE-UHFFFAOYSA-N
XLogP-0.03
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide (CID 56917479) is 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide is Cc1nc(CNC(=O)CC2C(=O)NCCN2CCC(C)C)n[nH]1.
What is the InChIKey of 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is IGPNFUFCSILWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O2/c1-10(2)4-6-21-7-5-16-15(23)12(21)8-14(22)17-9-13-18-11(3)19-20-13/h10,12H,4-9H2,1-3H3,(H,16,23)(H,17,22)(H,18,19,20).
What are the key properties of 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide?
2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 322.41 g/mol, XLogP of -0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 56917479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).