2-methyl-1-[4-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one

C17H23N5O2S2 — CID 18159986

IUPAC2-methyl-1-[4-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)CCn2c(-c3cccs3)n[nH]c2=S)CC1
InChIInChI=1S/C17H23N5O2S2/c1-12(2)16(24)21-9-7-20(8-10-21)14(23)5-6-22-15(18-19-17(22)25)13-4-3-11-26-13/h3-4,11-12H,5-10H2,1-2H3,(H,19,25)
InChIKeyPPJQDUCPHXJVJZ-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.39
Rot. Bonds5

About 2-methyl-1-[4-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one

2-methyl-1-[4-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one (PubChem CID 18159986) has the molecular formula C17H23N5O2S2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-methyl-1-[4-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one
PubChem CID18159986
Molecular FormulaC17H23N5O2S2
Molecular Weight393.54 g/mol
Exact Mass393.13
IUPAC Name2-methyl-1-[4-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)CCn2c(-c3cccs3)n[nH]c2=S)CC1
InChIInChI=1S/C17H23N5O2S2/c1-12(2)16(24)21-9-7-20(8-10-21)14(23)5-6-22-15(18-19-17(22)25)13-4-3-11-26-13/h3-4,11-12H,5-10H2,1-2H3,(H,19,25)
InChIKeyPPJQDUCPHXJVJZ-UHFFFAOYSA-N
XLogP2.39
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-methyl-1-[4-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl]propan-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 2-methyl-1-[4-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one (CID 18159986) is 2-methyl-1-[4-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(C(=O)CCn2c(-c3cccs3)n[nH]c2=S)CC1.
What is the InChIKey of 2-methyl-1-[4-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one?
The InChIKey is PPJQDUCPHXJVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S2/c1-12(2)16(24)21-9-7-20(8-10-21)14(23)5-6-22-15(18-19-17(22)25)13-4-3-11-26-13/h3-4,11-12H,5-10H2,1-2H3,(H,19,25).
What are the key properties of 2-methyl-1-[4-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one?
2-methyl-1-[4-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one has a molecular weight of 393.54 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 18159986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).