3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C13H14FN3O2S2 — CID 100615854

IUPAC3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCSc1nnc(NC(=O)c2ccc(OC)c(F)c2)s1
InChIInChI=1S/C13H14FN3O2S2/c1-3-6-20-13-17-16-12(21-13)15-11(18)8-4-5-10(19-2)9(14)7-8/h4-5,7H,3,6H2,1-2H3,(H,15,16,18)
InChIKeyXZBJAZYSMSOKGS-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.44
Rot. Bonds6

About 3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 100615854) has the molecular formula C13H14FN3O2S2 and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID100615854
Molecular FormulaC13H14FN3O2S2
Molecular Weight327.41 g/mol
Exact Mass327.05
IUPAC Name3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCSc1nnc(NC(=O)c2ccc(OC)c(F)c2)s1
InChIInChI=1S/C13H14FN3O2S2/c1-3-6-20-13-17-16-12(21-13)15-11(18)8-4-5-10(19-2)9(14)7-8/h4-5,7H,3,6H2,1-2H3,(H,15,16,18)
InChIKeyXZBJAZYSMSOKGS-UHFFFAOYSA-N
XLogP3.44
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide 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

4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100543309
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665
1-(3,4-dimethoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone
CID 110829944
methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100572536
2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61284154
N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1017461
1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone
CID 110827613
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3400271
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-fluoro-4-methoxybenzamide
CID 86834917
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 40832775

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 100615854) is 3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CCCSc1nnc(NC(=O)c2ccc(OC)c(F)c2)s1.
What is the InChIKey of 3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is XZBJAZYSMSOKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S2/c1-3-6-20-13-17-16-12(21-13)15-11(18)8-4-5-10(19-2)9(14)7-8/h4-5,7H,3,6H2,1-2H3,(H,15,16,18).
What are the key properties of 3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 327.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 100615854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).