3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

C15H18FN3OS2 — CID 100527445

IUPAC3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)CSc1nnc(NC(=O)CCc2ccc(F)cc2)s1
InChIInChI=1S/C15H18FN3OS2/c1-10(2)9-21-15-19-18-14(22-15)17-13(20)8-5-11-3-6-12(16)7-4-11/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,18,20)
InChIKeyJFDSLTHYBSPMRR-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.00
Rot. Bonds7

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

3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 100527445) has the molecular formula C15H18FN3OS2 and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID100527445
Molecular FormulaC15H18FN3OS2
Molecular Weight339.46 g/mol
Exact Mass339.09
IUPAC Name3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)CSc1nnc(NC(=O)CCc2ccc(F)cc2)s1
InChIInChI=1S/C15H18FN3OS2/c1-10(2)9-21-15-19-18-14(22-15)17-13(20)8-5-11-3-6-12(16)7-4-11/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,18,20)
InChIKeyJFDSLTHYBSPMRR-UHFFFAOYSA-N
XLogP4.00
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.00
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'}

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Related Compounds

3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 26694133
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 19229294
3-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19229524
N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 40691124
3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42667066
2-(4-fluorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133184293
N-(4-fluorophenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17444048
2-[(4-bromophenyl)methylsulfanyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100759898
ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate
CID 40636660
2-(4-fluorophenyl)-N-[5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 42478434
3-(4-acetyl-5-methylfuran-2-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 24505878
(2R)-N-[(4-fluorophenyl)methyl]-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8934985

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 100527445) is 3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is CC(C)CSc1nnc(NC(=O)CCc2ccc(F)cc2)s1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is JFDSLTHYBSPMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS2/c1-10(2)9-21-15-19-18-14(22-15)17-13(20)8-5-11-3-6-12(16)7-4-11/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,18,20).
What are the key properties of 3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 339.46 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 100527445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).