7-benzyl-3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one

C17H16N6O2S — CID 70689656

IUPAC7-benzyl-3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCNc1nnc(Cn2nc(Cc3ccccc3)c3onc(C)c3c2=O)s1
InChIInChI=1S/C17H16N6O2S/c1-10-14-15(25-22-10)12(8-11-6-4-3-5-7-11)21-23(16(14)24)9-13-19-20-17(18-2)26-13/h3-7H,8-9H2,1-2H3,(H,18,20)
InChIKeyWZIDKJKMKMKBMO-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.23
Rot. Bonds5

About 7-benzyl-3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one

7-benzyl-3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 70689656) has the molecular formula C17H16N6O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is 7-benzyl-3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-benzyl-3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID70689656
Molecular FormulaC17H16N6O2S
Molecular Weight368.42 g/mol
Exact Mass368.11
IUPAC Name7-benzyl-3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCNc1nnc(Cn2nc(Cc3ccccc3)c3onc(C)c3c2=O)s1
InChIInChI=1S/C17H16N6O2S/c1-10-14-15(25-22-10)12(8-11-6-4-3-5-7-11)21-23(16(14)24)9-13-19-20-17(18-2)26-13/h3-7H,8-9H2,1-2H3,(H,18,20)
InChIKeyWZIDKJKMKMKBMO-UHFFFAOYSA-N
XLogP2.23
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenyl-1,2-oxazole-4-carboxamide
CID 700922
5-methyl-N-[5-(pentan-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 1086923
N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2201464
N-[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 5308774
N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 5308913
7-benzyl-5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 70683360
5-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 697629
5-methyl-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 750680
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 831461
5-methyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 896871
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1078888
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1091324

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 7-benzyl-3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 70689656) is 7-benzyl-3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 7-benzyl-3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-benzyl-3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one is CNc1nnc(Cn2nc(Cc3ccccc3)c3onc(C)c3c2=O)s1.
What is the InChIKey of 7-benzyl-3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is WZIDKJKMKMKBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S/c1-10-14-15(25-22-10)12(8-11-6-4-3-5-7-11)21-23(16(14)24)9-13-19-20-17(18-2)26-13/h3-7H,8-9H2,1-2H3,(H,18,20).
What are the key properties of 7-benzyl-3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
7-benzyl-3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 368.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 70689656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).