5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide

C16H16N4O2S2 — CID 17011671

IUPAC5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide
SMILESCCSc1nnc(NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)s1
InChIInChI=1S/C16H16N4O2S2/c1-4-23-16-19-18-15(24-16)17-14(21)12-8-13(22-20-12)11-6-5-9(2)10(3)7-11/h5-8H,4H2,1-3H3,(H,17,18,21)
InChIKeyDGKJCMJLSMBSKW-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.17
Rot. Bonds5

About 5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide

5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide (PubChem CID 17011671) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide
PubChem CID17011671
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC Name5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide
SMILESCCSc1nnc(NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)s1
InChIInChI=1S/C16H16N4O2S2/c1-4-23-16-19-18-15(24-16)17-14(21)12-8-13(22-20-12)11-6-5-9(2)10(3)7-11/h5-8H,4H2,1-3H3,(H,17,18,21)
InChIKeyDGKJCMJLSMBSKW-UHFFFAOYSA-N
XLogP4.17
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-(3,4-dimethylphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 17011674
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide
CID 35572651
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
5-(3,4-dimethylphenyl)-N-(2-ethylsulfanylphenyl)-1,2-oxazole-3-carboxamide
CID 155943086
N,5-bis(3,4-dimethylphenyl)-1,2-oxazole-3-carboxamide
CID 17011912
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43952665
5-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 17010920
N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 121030306
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 121030285
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
N-[5-[2-(ethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 121029311
methyl 4-[[5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 121030331

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide (CID 17011671) is 5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide is CCSc1nnc(NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)s1.
What is the InChIKey of 5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is DGKJCMJLSMBSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-4-23-16-19-18-15(24-16)17-14(21)12-8-13(22-20-12)11-6-5-9(2)10(3)7-11/h5-8H,4H2,1-3H3,(H,17,18,21).
What are the key properties of 5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide?
5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 17011671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).