3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid

C25H21N3O3S — CID 59219225

IUPAC3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid
SMILESCc1ccc(-c2nc(C)c(C(=O)NCc3cc(-c4cccc(C(=O)O)c4)ccn3)s2)cc1
InChIInChI=1S/C25H21N3O3S/c1-15-6-8-17(9-7-15)24-28-16(2)22(32-24)23(29)27-14-21-13-19(10-11-26-21)18-4-3-5-20(12-18)25(30)31/h3-13H,14H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyLOYMDCSSZBUOMH-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.12
Rot. Bonds6

About 3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid

3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid (PubChem CID 59219225) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid
PubChem CID59219225
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid
SMILESCc1ccc(-c2nc(C)c(C(=O)NCc3cc(-c4cccc(C(=O)O)c4)ccn3)s2)cc1
InChIInChI=1S/C25H21N3O3S/c1-15-6-8-17(9-7-15)24-28-16(2)22(32-24)23(29)27-14-21-13-19(10-11-26-21)18-4-3-5-20(12-18)25(30)31/h3-13H,14H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyLOYMDCSSZBUOMH-UHFFFAOYSA-N
XLogP5.12
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid with MolForge

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Related Compounds

4-methyl-2-pyridin-4-yl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 75490366
N-[[3-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 46424700
3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid
CID 51115527
2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid
CID 59219123
N-[(3-carbamoylphenyl)methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 55872207
2-(2-ethyl-4-pyridinyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 141289102
N-[(2-methoxy-4-pyridinyl)methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 51088106
N-[[3-(2-methoxyethoxy)phenyl]methyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55804099
4-methyl-2-pyridin-2-yl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 18107589
4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 32915631
4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 51089635
N-benzyl-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 9138512

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid?
The IUPAC name of 3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid (CID 59219225) is 3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid?
The canonical SMILES for 3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid is Cc1ccc(-c2nc(C)c(C(=O)NCc3cc(-c4cccc(C(=O)O)c4)ccn3)s2)cc1.
What is the InChIKey of 3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid?
The InChIKey is LOYMDCSSZBUOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-15-6-8-17(9-7-15)24-28-16(2)22(32-24)23(29)27-14-21-13-19(10-11-26-21)18-4-3-5-20(12-18)25(30)31/h3-13H,14H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid?
3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid has a molecular weight of 443.53 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid is sourced from PubChem (CID 59219225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).