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

C21H15ClN4O2S — CID 86841284

IUPACN-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1nnc(-c2ccccc2Cl)s1)c1nc(-c2ccccc2)oc1C1CC1
InChIInChI=1S/C21H15ClN4O2S/c22-15-9-5-4-8-14(15)20-25-26-21(29-20)24-18(27)16-17(12-10-11-12)28-19(23-16)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,24,26,27)
InChIKeyRWBLLKZUXZKAES-UHFFFAOYSA-N
MW422.90 g/mol
LogP5.64
Rot. Bonds5

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

N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide (PubChem CID 86841284) has the molecular formula C21H15ClN4O2S and a molecular weight of 422.90 g/mol. Its IUPAC name is N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide
PubChem CID86841284
Molecular FormulaC21H15ClN4O2S
Molecular Weight422.90 g/mol
Exact Mass422.06
IUPAC NameN-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1nnc(-c2ccccc2Cl)s1)c1nc(-c2ccccc2)oc1C1CC1
InChIInChI=1S/C21H15ClN4O2S/c22-15-9-5-4-8-14(15)20-25-26-21(29-20)24-18(27)16-17(12-10-11-12)28-19(23-16)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,24,26,27)
InChIKeyRWBLLKZUXZKAES-UHFFFAOYSA-N
XLogP5.64
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.90
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide (CID 86841284) is N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide is O=C(Nc1nnc(-c2ccccc2Cl)s1)c1nc(-c2ccccc2)oc1C1CC1.
What is the InChIKey of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide?
The InChIKey is RWBLLKZUXZKAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2S/c22-15-9-5-4-8-14(15)20-25-26-21(29-20)24-18(27)16-17(12-10-11-12)28-19(23-16)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,24,26,27).
What are the key properties of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide?
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide has a molecular weight of 422.90 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 86841284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).