2-(4-bromoanilino)-N-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide

C25H22BrN3O3S — CID 24821892

IUPAC2-(4-bromoanilino)-N-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide
SMILESCOc1cc(CNC(=O)c2sc(Nc3ccc(Br)cc3)nc2-c2ccccc2)cc(OC)c1
InChIInChI=1S/C25H22BrN3O3S/c1-31-20-12-16(13-21(14-20)32-2)15-27-24(30)23-22(17-6-4-3-5-7-17)29-25(33-23)28-19-10-8-18(26)9-11-19/h3-14H,15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyAUQTZSMCTMLFLL-UHFFFAOYSA-N
MW524.44 g/mol
LogP6.26
Rot. Bonds8

About 2-(4-bromoanilino)-N-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide

2-(4-bromoanilino)-N-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 24821892) has the molecular formula C25H22BrN3O3S and a molecular weight of 524.44 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide
PubChem CID24821892
Molecular FormulaC25H22BrN3O3S
Molecular Weight524.44 g/mol
Exact Mass523.06
IUPAC Name2-(4-bromoanilino)-N-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide
SMILESCOc1cc(CNC(=O)c2sc(Nc3ccc(Br)cc3)nc2-c2ccccc2)cc(OC)c1
InChIInChI=1S/C25H22BrN3O3S/c1-31-20-12-16(13-21(14-20)32-2)15-27-24(30)23-22(17-6-4-3-5-7-17)29-25(33-23)28-19-10-8-18(26)9-11-19/h3-14H,15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyAUQTZSMCTMLFLL-UHFFFAOYSA-N
XLogP6.26
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.44
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4-bromoanilino)-N-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxyanilino)-N-(3-methoxyphenyl)-4-phenyl-1,3-thiazole-5-carboxamide
CID 2360763
2,4-diphenyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 24503927
2-amino-N-[(4-methoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide
CID 39071437
N-[(4-bromophenyl)methyl]-2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxamide
CID 11989668
2-anilino-N-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 3919463
N-[(3,5-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 47024016
2-(1-benzofuran-5-ylamino)-N-benzyl-4-bromo-1,3-thiazole-5-carboxamide
CID 24822016
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-bromophenyl)acetamide
CID 26196726
N-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55576920
N-[(3,5-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 46098754
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromobenzamide
CID 7920269
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 19211438

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-bromoanilino)-N-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide (CID 24821892) is 2-(4-bromoanilino)-N-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide is COc1cc(CNC(=O)c2sc(Nc3ccc(Br)cc3)nc2-c2ccccc2)cc(OC)c1.
What is the InChIKey of 2-(4-bromoanilino)-N-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is AUQTZSMCTMLFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O3S/c1-31-20-12-16(13-21(14-20)32-2)15-27-24(30)23-22(17-6-4-3-5-7-17)29-25(33-23)28-19-10-8-18(26)9-11-19/h3-14H,15H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 2-(4-bromoanilino)-N-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide?
2-(4-bromoanilino)-N-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 524.44 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24821892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).