N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbut-2-enamide

C13H12FN3OS — CID 1451428

IUPACN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C13H12FN3OS/c1-8(2)7-11(18)15-13-17-16-12(19-13)9-3-5-10(14)6-4-9/h3-7H,1-2H3,(H,15,17,18)
InChIKeyMGYXYWSEGUYAPV-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.25
Rot. Bonds3

About N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbut-2-enamide

N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbut-2-enamide (PubChem CID 1451428) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbut-2-enamide
PubChem CID1451428
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC NameN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C13H12FN3OS/c1-8(2)7-11(18)15-13-17-16-12(19-13)9-3-5-10(14)6-4-9/h3-7H,1-2H3,(H,15,17,18)
InChIKeyMGYXYWSEGUYAPV-UHFFFAOYSA-N
XLogP3.25
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbut-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide
CID 1451472
2-fluoro-N-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3733180
N-{5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl}butanamide
CID 6290772
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide
CID 665668
N-{5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl}propanamide
CID 6148190
N-(5-Ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 569586
N-(5-benzyl-1,3,4-thiadiazol-2-yl)butanamide
CID 684148
4-fluoro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 741029
N-(5-Phenethyl-[1,3,4]thiadiazol-2-yl)-propionamide
CID 747161
2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 838742
3-Methyl-but-2-enoic acid (5-phenyl-[1,3,4]thiadiazol-2-yl)-amide
CID 1451458
(E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide
CID 1451470

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbut-2-enamide?
The IUPAC name of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbut-2-enamide (CID 1451428) is N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbut-2-enamide?
The canonical SMILES for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbut-2-enamide?
The InChIKey is MGYXYWSEGUYAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-8(2)7-11(18)15-13-17-16-12(19-13)9-3-5-10(14)6-4-9/h3-7H,1-2H3,(H,15,17,18).
What are the key properties of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbut-2-enamide?
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbut-2-enamide has a molecular weight of 277.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbut-2-enamide is sourced from PubChem (CID 1451428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).