N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide

C13H14FN3OS2 — CID 3409073

IUPACN-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCc2cccc(F)c2)s1
InChIInChI=1S/C13H14FN3OS2/c1-2-4-11(18)15-12-16-17-13(20-12)19-8-9-5-3-6-10(14)7-9/h3,5-7H,2,4,8H2,1H3,(H,15,16,18)
InChIKeyUHKFFLZGCMWSDE-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.71
Rot. Bonds6

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

N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 3409073) has the molecular formula C13H14FN3OS2 and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID3409073
Molecular FormulaC13H14FN3OS2
Molecular Weight311.41 g/mol
Exact Mass311.06
IUPAC NameN-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCc2cccc(F)c2)s1
InChIInChI=1S/C13H14FN3OS2/c1-2-4-11(18)15-12-16-17-13(20-12)19-8-9-5-3-6-10(14)7-9/h3,5-7H,2,4,8H2,1H3,(H,15,16,18)
InChIKeyUHKFFLZGCMWSDE-UHFFFAOYSA-N
XLogP3.71
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide 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

2-(4-fluorophenyl)-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23931767
1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 1481786
4-butoxy-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4602505
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 4108112
4-bromo-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23876419
ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 36582208
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 4081988
N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
CID 72735470
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 6483839
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 4163720
ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate
CID 40636660
2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16549504

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 3409073) is N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(SCc2cccc(F)c2)s1.
What is the InChIKey of N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is UHKFFLZGCMWSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS2/c1-2-4-11(18)15-12-16-17-13(20-12)19-8-9-5-3-6-10(14)7-9/h3,5-7H,2,4,8H2,1H3,(H,15,16,18).
What are the key properties of N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 311.41 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 3409073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).