1-benzyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide

C21H16FN5O2S2 — CID 2466506

IUPAC1-benzyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C21H16FN5O2S2/c22-16-8-6-15(7-9-16)13-30-21-25-24-20(31-21)23-19(29)17-10-11-18(28)27(26-17)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,23,24,29)
InChIKeyWPMLKGHECRKORS-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.83
Rot. Bonds7

About 1-benzyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide

1-benzyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide (PubChem CID 2466506) has the molecular formula C21H16FN5O2S2 and a molecular weight of 453.52 g/mol. Its IUPAC name is 1-benzyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide
PubChem CID2466506
Molecular FormulaC21H16FN5O2S2
Molecular Weight453.52 g/mol
Exact Mass453.07
IUPAC Name1-benzyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C21H16FN5O2S2/c22-16-8-6-15(7-9-16)13-30-21-25-24-20(31-21)23-19(29)17-10-11-18(28)27(26-17)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,23,24,29)
InChIKeyWPMLKGHECRKORS-UHFFFAOYSA-N
XLogP3.83
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4661551
1-benzyl-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide
CID 2114069
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 3321824
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 17421080
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 133160665
2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 2536643
1-[(4-fluorophenyl)methyl]-6-oxo-N-pyridin-2-ylpyridazine-3-carboxamide
CID 30859072
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 3319397
1-benzyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-6-oxopyridazine-3-carboxamide
CID 16549936
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 42534488
2-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
CID 2469388
5-bromo-2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 16549522

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide (CID 2466506) is 1-benzyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide is O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(=O)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide?
The InChIKey is WPMLKGHECRKORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2S2/c22-16-8-6-15(7-9-16)13-30-21-25-24-20(31-21)23-19(29)17-10-11-18(28)27(26-17)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,23,24,29).
What are the key properties of 1-benzyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide?
1-benzyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 2466506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).