5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]imino]-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide

C23H15ClN6O2S — CID 139228138

IUPAC5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]imino]-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nn(-c2ccccc2)c(=Nc2nnc(-c3ccc(Cl)cc3)o2)s1
InChIInChI=1S/C23H15ClN6O2S/c24-16-13-11-15(12-14-16)20-27-28-22(32-20)26-23-30(18-9-5-2-6-10-18)29-21(33-23)19(31)25-17-7-3-1-4-8-17/h1-14H,(H,25,31)
InChIKeyUHVSZYGMUNSBNF-UHFFFAOYSA-N
MW474.93 g/mol
LogP5.12
Rot. Bonds5

About 5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]imino]-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide

5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]imino]-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 139228138) has the molecular formula C23H15ClN6O2S and a molecular weight of 474.93 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]imino]-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]imino]-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID139228138
Molecular FormulaC23H15ClN6O2S
Molecular Weight474.93 g/mol
Exact Mass474.07
IUPAC Name5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]imino]-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nn(-c2ccccc2)c(=Nc2nnc(-c3ccc(Cl)cc3)o2)s1
InChIInChI=1S/C23H15ClN6O2S/c24-16-13-11-15(12-14-16)20-27-28-22(32-20)26-23-30(18-9-5-2-6-10-18)29-21(33-23)19(31)25-17-7-3-1-4-8-17/h1-14H,(H,25,31)
InChIKeyUHVSZYGMUNSBNF-UHFFFAOYSA-N
XLogP5.12
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.93
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]imino]-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]imino]-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide (CID 139228138) is 5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]imino]-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]imino]-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]imino]-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccccc1)c1nn(-c2ccccc2)c(=Nc2nnc(-c3ccc(Cl)cc3)o2)s1.
What is the InChIKey of 5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]imino]-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is UHVSZYGMUNSBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN6O2S/c24-16-13-11-15(12-14-16)20-27-28-22(32-20)26-23-30(18-9-5-2-6-10-18)29-21(33-23)19(31)25-17-7-3-1-4-8-17/h1-14H,(H,25,31).
What are the key properties of 5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]imino]-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide?
5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]imino]-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 474.93 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]imino]-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 139228138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).