methyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

C23H19N5O4S2 — CID 4661551

IUPACmethyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(NC(=O)c3ccc(=O)n(Cc4ccccc4)n3)s2)cc1
InChIInChI=1S/C23H19N5O4S2/c1-32-21(31)17-9-7-16(8-10-17)14-33-23-26-25-22(34-23)24-20(30)18-11-12-19(29)28(27-18)13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,24,25,30)
InChIKeyGJAUYKJQLKGOAS-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.47
Rot. Bonds8

About methyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

methyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 4661551) has the molecular formula C23H19N5O4S2 and a molecular weight of 493.57 g/mol. Its IUPAC name is methyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID4661551
Molecular FormulaC23H19N5O4S2
Molecular Weight493.57 g/mol
Exact Mass493.09
IUPAC Namemethyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(NC(=O)c3ccc(=O)n(Cc4ccccc4)n3)s2)cc1
InChIInChI=1S/C23H19N5O4S2/c1-32-21(31)17-9-7-16(8-10-17)14-33-23-26-25-22(34-23)24-20(30)18-11-12-19(29)28(27-18)13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,24,25,30)
InChIKeyGJAUYKJQLKGOAS-UHFFFAOYSA-N
XLogP3.47
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

1-benzyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide
CID 2466506
1-benzyl-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide
CID 2114069
methyl 4-[[5-(quinoline-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4816251
methyl 4-[[5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 121030331
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812447
methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 29270664
methyl 4-[[5-[(3,4-dimethylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944071
methyl 4-[[5-[(3-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944051
methyl 4-[[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812455
methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2412832

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (CID 4661551) is methyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(NC(=O)c3ccc(=O)n(Cc4ccccc4)n3)s2)cc1.
What is the InChIKey of methyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is GJAUYKJQLKGOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S2/c1-32-21(31)17-9-7-16(8-10-17)14-33-23-26-25-22(34-23)24-20(30)18-11-12-19(29)28(27-18)13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,24,25,30).
What are the key properties of methyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 493.57 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 4661551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).