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

C23H21ClN4O3S — CID 166597292

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)(C)c1nnc(NC(=O)c2cc(-c3ccc(OCc4ccccc4Cl)cc3)on2)s1
InChIInChI=1S/C23H21ClN4O3S/c1-23(2,3)21-26-27-22(32-21)25-20(29)18-12-19(31-28-18)14-8-10-16(11-9-14)30-13-15-6-4-5-7-17(15)24/h4-12H,13H2,1-3H3,(H,25,27,29)
InChIKeyOOYJSIQPULSADX-UHFFFAOYSA-N
MW468.97 g/mol
LogP5.98
Rot. Bonds6

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

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 166597292) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxamide
PubChem CID166597292
Molecular FormulaC23H21ClN4O3S
Molecular Weight468.97 g/mol
Exact Mass468.10
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)(C)c1nnc(NC(=O)c2cc(-c3ccc(OCc4ccccc4Cl)cc3)on2)s1
InChIInChI=1S/C23H21ClN4O3S/c1-23(2,3)21-26-27-22(32-21)25-20(29)18-12-19(31-28-18)14-8-10-16(11-9-14)30-13-15-6-4-5-7-17(15)24/h4-12H,13H2,1-3H3,(H,25,27,29)
InChIKeyOOYJSIQPULSADX-UHFFFAOYSA-N
XLogP5.98
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.97
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxamide (CID 166597292) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxamide is CC(C)(C)c1nnc(NC(=O)c2cc(-c3ccc(OCc4ccccc4Cl)cc3)on2)s1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is OOYJSIQPULSADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c1-23(2,3)21-26-27-22(32-21)25-20(29)18-12-19(31-28-18)14-8-10-16(11-9-14)30-13-15-6-4-5-7-17(15)24/h4-12H,13H2,1-3H3,(H,25,27,29).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 468.97 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-[4-[(2-chlorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 166597292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).