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

C14H20N6OS — CID 56817495

IUPAC3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC(C)C(C(=O)N1CCN(c2nccs2)CC1)n1cncn1
InChIInChI=1S/C14H20N6OS/c1-11(2)12(20-10-15-9-17-20)13(21)18-4-6-19(7-5-18)14-16-3-8-22-14/h3,8-12H,4-7H2,1-2H3
InChIKeyTURNZCITSJKKAT-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.28
Rot. Bonds4

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

3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 56817495) has the molecular formula C14H20N6OS and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-methyl-1-[4-(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-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID56817495
Molecular FormulaC14H20N6OS
Molecular Weight320.42 g/mol
Exact Mass320.14
IUPAC Name3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC(C)C(C(=O)N1CCN(c2nccs2)CC1)n1cncn1
InChIInChI=1S/C14H20N6OS/c1-11(2)12(20-10-15-9-17-20)13(21)18-4-6-19(7-5-18)14-16-3-8-22-14/h3,8-12H,4-7H2,1-2H3
InChIKeyTURNZCITSJKKAT-UHFFFAOYSA-N
XLogP1.28
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.28
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-(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-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one (CID 56817495) is 3-methyl-1-[4-(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-(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-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one is CC(C)C(C(=O)N1CCN(c2nccs2)CC1)n1cncn1.
What is the InChIKey of 3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is TURNZCITSJKKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6OS/c1-11(2)12(20-10-15-9-17-20)13(21)18-4-6-19(7-5-18)14-16-3-8-22-14/h3,8-12H,4-7H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 320.42 g/mol, XLogP of 1.28, 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-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 56817495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).