3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one

C21H21FN4OS2 — CID 72688427

IUPAC3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCn1c(C2CCN(C(=O)C=Cc3ccc(-c4ccc(F)cc4)s3)CC2)n[nH]c1=S
InChIInChI=1S/C21H21FN4OS2/c1-25-20(23-24-21(25)28)15-10-12-26(13-11-15)19(27)9-7-17-6-8-18(29-17)14-2-4-16(22)5-3-14/h2-9,15H,10-13H2,1H3,(H,24,28)
InChIKeyLJGUHUXYMOVTFS-UHFFFAOYSA-N
MW428.56 g/mol
LogP4.76
Rot. Bonds4

About 3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one

3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 72688427) has the molecular formula C21H21FN4OS2 and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID72688427
Molecular FormulaC21H21FN4OS2
Molecular Weight428.56 g/mol
Exact Mass428.11
IUPAC Name3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCn1c(C2CCN(C(=O)C=Cc3ccc(-c4ccc(F)cc4)s3)CC2)n[nH]c1=S
InChIInChI=1S/C21H21FN4OS2/c1-25-20(23-24-21(25)28)15-10-12-26(13-11-15)19(27)9-7-17-6-8-18(29-17)14-2-4-16(22)5-3-14/h2-9,15H,10-13H2,1H3,(H,24,28)
InChIKeyLJGUHUXYMOVTFS-UHFFFAOYSA-N
XLogP4.76
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-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 3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one (CID 72688427) is 3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one is Cn1c(C2CCN(C(=O)C=Cc3ccc(-c4ccc(F)cc4)s3)CC2)n[nH]c1=S.
What is the InChIKey of 3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is LJGUHUXYMOVTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS2/c1-25-20(23-24-21(25)28)15-10-12-26(13-11-15)19(27)9-7-17-6-8-18(29-17)14-2-4-16(22)5-3-14/h2-9,15H,10-13H2,1H3,(H,24,28).
What are the key properties of 3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 428.56 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 72688427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).