2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C16H22N6O3S — CID 2411458

IUPAC2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCC(C)c1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1N
InChIInChI=1S/C16H22N6O3S/c1-11(2)14-18-19-16(22(14)17)26-10-13(23)20-5-7-21(8-6-20)15(24)12-4-3-9-25-12/h3-4,9,11H,5-8,10,17H2,1-2H3
InChIKeyWLHBHXWWYOUAMT-UHFFFAOYSA-N
MW378.46 g/mol
LogP0.79
Rot. Bonds5

About 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 2411458) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID2411458
Molecular FormulaC16H22N6O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC Name2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCC(C)c1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1N
InChIInChI=1S/C16H22N6O3S/c1-11(2)14-18-19-16(22(14)17)26-10-13(23)20-5-7-21(8-6-20)15(24)12-4-3-9-25-12/h3-4,9,11H,5-8,10,17H2,1-2H3
InChIKeyWLHBHXWWYOUAMT-UHFFFAOYSA-N
XLogP0.79
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone 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 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 2411458) is 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is CC(C)c1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1N.
What is the InChIKey of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is WLHBHXWWYOUAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3S/c1-11(2)14-18-19-16(22(14)17)26-10-13(23)20-5-7-21(8-6-20)15(24)12-4-3-9-25-12/h3-4,9,11H,5-8,10,17H2,1-2H3.
What are the key properties of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 378.46 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2411458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).