5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide

C28H22BrN5O3S — CID 46221819

IUPAC5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(-c3sc(NC(=O)c4ccccc4)nc3C)n(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C28H22BrN5O3S/c1-17-25(38-28(30-17)32-26(35)18-6-4-3-5-7-18)24-16-23(33-34(24)21-12-8-19(29)9-13-21)27(36)31-20-10-14-22(37-2)15-11-20/h3-16H,1-2H3,(H,31,36)(H,30,32,35)
InChIKeyTZZZLNZOMHYOLF-UHFFFAOYSA-N
MW588.49 g/mol
LogP6.58
Rot. Bonds7

About 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide

5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide (PubChem CID 46221819) has the molecular formula C28H22BrN5O3S and a molecular weight of 588.49 g/mol. Its IUPAC name is 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide
PubChem CID46221819
Molecular FormulaC28H22BrN5O3S
Molecular Weight588.49 g/mol
Exact Mass587.06
IUPAC Name5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(-c3sc(NC(=O)c4ccccc4)nc3C)n(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C28H22BrN5O3S/c1-17-25(38-28(30-17)32-26(35)18-6-4-3-5-7-18)24-16-23(33-34(24)21-12-8-19(29)9-13-21)27(36)31-20-10-14-22(37-2)15-11-20/h3-16H,1-2H3,(H,31,36)(H,30,32,35)
InChIKeyTZZZLNZOMHYOLF-UHFFFAOYSA-N
XLogP6.58
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.49
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 46221405
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate
CID 46220736
5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide
CID 46221178
N-(3-Acetylphenyl)-2-{4-[(4-methoxyphenyl)methyl]-3,5-dimethyl-1H-pyrazol-1-YL}-4-methyl-1,3-thiazole-5-carboxamide
CID 16015332
5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide
CID 46221818
N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
CID 49792745
5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzyl-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 46221820
5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(2-hydroxyethyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 46222032
2-bromo-N-(1-(4-(3-methoxyphenyl)thiazol-2-yl)-3-methyl-1H-pyrazol-5-yl)benzamide
CID 25281973
N-{2-[(2,6-dibromo-4-methoxyphenyl)amino]-4'-methyl-4,5'-bi-1,3-thiazol-2'-yl}benzamide hydrobromide
CID 2230788
1-(2-fluorophenyl)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55687429
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55756782

Frequently Asked Questions

What is the IUPAC name of 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide (CID 46221819) is 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide is COc1ccc(NC(=O)c2cc(-c3sc(NC(=O)c4ccccc4)nc3C)n(-c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is TZZZLNZOMHYOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrN5O3S/c1-17-25(38-28(30-17)32-26(35)18-6-4-3-5-7-18)24-16-23(33-34(24)21-12-8-19(29)9-13-21)27(36)31-20-10-14-22(37-2)15-11-20/h3-16H,1-2H3,(H,31,36)(H,30,32,35).
What are the key properties of 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide?
5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 588.49 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 46221819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).