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

C15H22N6OS — CID 56817804

IUPAC3-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1csc(N2CCN(C(=O)C(C(C)C)n3cncn3)CC2)n1
InChIInChI=1S/C15H22N6OS/c1-11(2)13(21-10-16-9-17-21)14(22)19-4-6-20(7-5-19)15-18-12(3)8-23-15/h8-11,13H,4-7H2,1-3H3
InChIKeyXDKGSAJFSBWQOO-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.59
Rot. Bonds4

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

3-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 56817804) has the molecular formula C15H22N6OS and a molecular weight of 334.45 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID56817804
Molecular FormulaC15H22N6OS
Molecular Weight334.45 g/mol
Exact Mass334.16
IUPAC Name3-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1csc(N2CCN(C(=O)C(C(C)C)n3cncn3)CC2)n1
InChIInChI=1S/C15H22N6OS/c1-11(2)13(21-10-16-9-17-21)14(22)19-4-6-20(7-5-19)15-18-12(3)8-23-15/h8-11,13H,4-7H2,1-3H3
InChIKeyXDKGSAJFSBWQOO-UHFFFAOYSA-N
XLogP1.59
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.59
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-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 3-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one (CID 56817804) is 3-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one is Cc1csc(N2CCN(C(=O)C(C(C)C)n3cncn3)CC2)n1.
What is the InChIKey of 3-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is XDKGSAJFSBWQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6OS/c1-11(2)13(21-10-16-9-17-21)14(22)19-4-6-20(7-5-19)15-18-12(3)8-23-15/h8-11,13H,4-7H2,1-3H3.
What are the key properties of 3-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
3-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 334.45 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 56817804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).