5-cyclopropyl-N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide

C18H18N4O4S2 — CID 56766184

IUPAC5-cyclopropyl-N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
SMILESCOc1cc(CSc2nnc(NC(=O)c3cc(C4CC4)on3)s2)cc(OC)c1
InChIInChI=1S/C18H18N4O4S2/c1-24-12-5-10(6-13(7-12)25-2)9-27-18-21-20-17(28-18)19-16(23)14-8-15(26-22-14)11-3-4-11/h5-8,11H,3-4,9H2,1-2H3,(H,19,20,23)
InChIKeyZATSAAWNTLGCOT-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.97
Rot. Bonds8

About 5-cyclopropyl-N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide

5-cyclopropyl-N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide (PubChem CID 56766184) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 5-cyclopropyl-N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
PubChem CID56766184
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Name5-cyclopropyl-N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
SMILESCOc1cc(CSc2nnc(NC(=O)c3cc(C4CC4)on3)s2)cc(OC)c1
InChIInChI=1S/C18H18N4O4S2/c1-24-12-5-10(6-13(7-12)25-2)9-27-18-21-20-17(28-18)19-16(23)14-8-15(26-22-14)11-3-4-11/h5-8,11H,3-4,9H2,1-2H3,(H,19,20,23)
InChIKeyZATSAAWNTLGCOT-UHFFFAOYSA-N
XLogP3.97
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-cyclopropyl-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030094
5-cyclopropyl-N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121029996
N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
CID 121029444
N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 42805579
5-cyclopropyl-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030030
5-cyclopropyl-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030058
5-cyclopropyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030063
5-cyclopropyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030062
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 121030027
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 121030060
5-cyclopropyl-N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030061
N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 121030059

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide (CID 56766184) is 5-cyclopropyl-N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide is COc1cc(CSc2nnc(NC(=O)c3cc(C4CC4)on3)s2)cc(OC)c1.
What is the InChIKey of 5-cyclopropyl-N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is ZATSAAWNTLGCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-24-12-5-10(6-13(7-12)25-2)9-27-18-21-20-17(28-18)19-16(23)14-8-15(26-22-14)11-3-4-11/h5-8,11H,3-4,9H2,1-2H3,(H,19,20,23).
What are the key properties of 5-cyclopropyl-N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide?
5-cyclopropyl-N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 56766184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).