(2R)-3-methyl-1-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one

C15H22N6OS — CID 95581685

IUPAC(2R)-3-methyl-1-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC(C)[C@H](C(=O)N1CCN(Cc2cscn2)CC1)n1cncn1
InChIInChI=1S/C15H22N6OS/c1-12(2)14(21-10-16-9-18-21)15(22)20-5-3-19(4-6-20)7-13-8-23-11-17-13/h8-12,14H,3-7H2,1-2H3/t14-/m1/s1
InChIKeyRZRVHZBUBYLVRC-CQSZACIVSA-N
MW334.45 g/mol
LogP1.28
Rot. Bonds5

About (2R)-3-methyl-1-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one

(2R)-3-methyl-1-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 95581685) has the molecular formula C15H22N6OS and a molecular weight of 334.45 g/mol. Its IUPAC name is (2R)-3-methyl-1-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name(2R)-3-methyl-1-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID95581685
Molecular FormulaC15H22N6OS
Molecular Weight334.45 g/mol
Exact Mass334.16
IUPAC Name(2R)-3-methyl-1-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC(C)[C@H](C(=O)N1CCN(Cc2cscn2)CC1)n1cncn1
InChIInChI=1S/C15H22N6OS/c1-12(2)14(21-10-16-9-18-21)15(22)20-5-3-19(4-6-20)7-13-8-23-11-17-13/h8-12,14H,3-7H2,1-2H3/t14-/m1/s1
InChIKeyRZRVHZBUBYLVRC-CQSZACIVSA-N
XLogP1.28
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-3-methyl-1-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-1-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of (2R)-3-methyl-1-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one (CID 95581685) is (2R)-3-methyl-1-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for (2R)-3-methyl-1-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for (2R)-3-methyl-1-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one is CC(C)[C@H](C(=O)N1CCN(Cc2cscn2)CC1)n1cncn1.
What is the InChIKey of (2R)-3-methyl-1-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is RZRVHZBUBYLVRC-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22N6OS/c1-12(2)14(21-10-16-9-18-21)15(22)20-5-3-19(4-6-20)7-13-8-23-11-17-13/h8-12,14H,3-7H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-3-methyl-1-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
(2R)-3-methyl-1-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 334.45 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-1-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 95581685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).