N-[4-(2,6-dimethyl-4-phenoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide

C23H19N3O2S — CID 58442548

IUPACN-[4-(2,6-dimethyl-4-phenoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESCc1cc(Oc2ccccc2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1
InChIInChI=1S/C23H19N3O2S/c1-15-12-19(28-18-6-4-3-5-7-18)13-16(2)21(15)20-14-29-23(25-20)26-22(27)17-8-10-24-11-9-17/h3-14H,1-2H3,(H,25,26,27)
InChIKeyXBQOKTQMDBDKED-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.87
Rot. Bonds5

About N-[4-(2,6-dimethyl-4-phenoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide

N-[4-(2,6-dimethyl-4-phenoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide (PubChem CID 58442548) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[4-(2,6-dimethyl-4-phenoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethyl-4-phenoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
PubChem CID58442548
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC NameN-[4-(2,6-dimethyl-4-phenoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESCc1cc(Oc2ccccc2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1
InChIInChI=1S/C23H19N3O2S/c1-15-12-19(28-18-6-4-3-5-7-18)13-16(2)21(15)20-14-29-23(25-20)26-22(27)17-8-10-24-11-9-17/h3-14H,1-2H3,(H,25,26,27)
InChIKeyXBQOKTQMDBDKED-UHFFFAOYSA-N
XLogP5.87
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethyl-4-phenoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[4-(2,6-dimethyl-4-phenoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide (CID 58442548) is N-[4-(2,6-dimethyl-4-phenoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-(2,6-dimethyl-4-phenoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-(2,6-dimethyl-4-phenoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide is Cc1cc(Oc2ccccc2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.
What is the InChIKey of N-[4-(2,6-dimethyl-4-phenoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The InChIKey is XBQOKTQMDBDKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-15-12-19(28-18-6-4-3-5-7-18)13-16(2)21(15)20-14-29-23(25-20)26-22(27)17-8-10-24-11-9-17/h3-14H,1-2H3,(H,25,26,27).
What are the key properties of N-[4-(2,6-dimethyl-4-phenoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide?
N-[4-(2,6-dimethyl-4-phenoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethyl-4-phenoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 58442548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).