4-fluoro-N-[5-[(7-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C20H15FN4O2S2 — CID 22580278

IUPAC4-fluoro-N-[5-[(7-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc2c(=O)cc(CSc3nnc(NC(=O)c4ccc(F)cc4)s3)[nH]c2c1
InChIInChI=1S/C20H15FN4O2S2/c1-11-2-7-15-16(8-11)22-14(9-17(15)26)10-28-20-25-24-19(29-20)23-18(27)12-3-5-13(21)6-4-12/h2-9H,10H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyLRXTZGTYWWMYQE-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.37
Rot. Bonds5

About 4-fluoro-N-[5-[(7-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

4-fluoro-N-[5-[(7-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 22580278) has the molecular formula C20H15FN4O2S2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-fluoro-N-[5-[(7-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[5-[(7-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID22580278
Molecular FormulaC20H15FN4O2S2
Molecular Weight426.50 g/mol
Exact Mass426.06
IUPAC Name4-fluoro-N-[5-[(7-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc2c(=O)cc(CSc3nnc(NC(=O)c4ccc(F)cc4)s3)[nH]c2c1
InChIInChI=1S/C20H15FN4O2S2/c1-11-2-7-15-16(8-11)22-14(9-17(15)26)10-28-20-25-24-19(29-20)23-18(27)12-3-5-13(21)6-4-12/h2-9H,10H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyLRXTZGTYWWMYQE-UHFFFAOYSA-N
XLogP4.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 42805533
4-fluoro-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4639958
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 3319397
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide
CID 8800529
N-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 22580272
4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864320
3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2542260
4-bromo-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23876419
3,5-dichloro-4-ethoxy-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3323141
4-fluoro-N-[5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22577400
methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2469636

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-[(7-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[5-[(7-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 22580278) is 4-fluoro-N-[5-[(7-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[5-[(7-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[5-[(7-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc2c(=O)cc(CSc3nnc(NC(=O)c4ccc(F)cc4)s3)[nH]c2c1.
What is the InChIKey of 4-fluoro-N-[5-[(7-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is LRXTZGTYWWMYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2S2/c1-11-2-7-15-16(8-11)22-14(9-17(15)26)10-28-20-25-24-19(29-20)23-18(27)12-3-5-13(21)6-4-12/h2-9H,10H2,1H3,(H,22,26)(H,23,24,27).
What are the key properties of 4-fluoro-N-[5-[(7-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-fluoro-N-[5-[(7-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 426.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-[(7-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 22580278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).