3-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one

C16H24N6O2 — CID 56817489

IUPAC3-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1cc(CN2CCN(C(=O)C(C(C)C)n3cncn3)CC2)on1
InChIInChI=1S/C16H24N6O2/c1-12(2)15(22-11-17-10-18-22)16(23)21-6-4-20(5-7-21)9-14-8-13(3)19-24-14/h8,10-12,15H,4-7,9H2,1-3H3
InChIKeyXUXVKDISZCASCF-UHFFFAOYSA-N
MW332.41 g/mol
LogP1.12
Rot. Bonds5

About 3-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one

3-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 56817489) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 3-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID56817489
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name3-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1cc(CN2CCN(C(=O)C(C(C)C)n3cncn3)CC2)on1
InChIInChI=1S/C16H24N6O2/c1-12(2)15(22-11-17-10-18-22)16(23)21-6-4-20(5-7-21)9-14-8-13(3)19-24-14/h8,10-12,15H,4-7,9H2,1-3H3
InChIKeyXUXVKDISZCASCF-UHFFFAOYSA-N
XLogP1.12
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 3-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one (CID 56817489) is 3-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one is Cc1cc(CN2CCN(C(=O)C(C(C)C)n3cncn3)CC2)on1.
What is the InChIKey of 3-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is XUXVKDISZCASCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-12(2)15(22-11-17-10-18-22)16(23)21-6-4-20(5-7-21)9-14-8-13(3)19-24-14/h8,10-12,15H,4-7,9H2,1-3H3.
What are the key properties of 3-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
3-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 332.41 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 56817489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).