N-(2-chloro-6-methylphenyl)-N-[(4-methoxyphenyl)methyl]-2-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide

C29H25ClN6O2S — CID 87723470

About N-(2-chloro-6-methylphenyl)-N-[(4-methoxyphenyl)methyl]-2-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-N-[(4-methoxyphenyl)methyl]-2-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide (PubChem CID 87723470) has the molecular formula C29H25ClN6O2S and a molecular weight of 557.08 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-N-[(4-methoxyphenyl)methyl]-2-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-N-[(4-methoxyphenyl)methyl]-2-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 87723470
• Molecular Formula: C29H25ClN6O2S
• Molecular Weight: 557.08 g/mol
• Exact Mass: 556.14
• IUPAC Name: N-(2-chloro-6-methylphenyl)-N-[(4-methoxyphenyl)methyl]-2-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc(CN(C(=O)c2cnc(Nc3cc(-c4ccccn4)nc(C)n3)s2)c2c(C)cccc2Cl)cc1
• InChI: InChI=1S/C29H25ClN6O2S/c1-18-7-6-8-22(30)27(18)36(17-20-10-12-21(38-3)13-11-20)28(37)25-16-32-29(39-25)35-26-15-24(33-19(2)34-26)23-9-4-5-14-31-23/h4-16H,17H2,1-3H3,(H,32,33,34,35)
• InChIKey: JQJSPWPVQAJWMI-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.08
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-N-[(4-methoxyphenyl)methyl]-2-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-N-[(4-methoxyphenyl)methyl]-2-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide (CID 87723470) is N-(2-chloro-6-methylphenyl)-N-[(4-methoxyphenyl)methyl]-2-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-N-[(4-methoxyphenyl)methyl]-2-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-N-[(4-methoxyphenyl)methyl]-2-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide is COc1ccc(CN(C(=O)c2cnc(Nc3cc(-c4ccccn4)nc(C)n3)s2)c2c(C)cccc2Cl)cc1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-N-[(4-methoxyphenyl)methyl]-2-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?

The InChIKey is JQJSPWPVQAJWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O2S/c1-18-7-6-8-22(30)27(18)36(17-20-10-12-21(38-3)13-11-20)28(37)25-16-32-29(39-25)35-26-15-24(33-19(2)34-26)23-9-4-5-14-31-23/h4-16H,17H2,1-3H3,(H,32,33,34,35).

What are the key properties of N-(2-chloro-6-methylphenyl)-N-[(4-methoxyphenyl)methyl]-2-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-N-[(4-methoxyphenyl)methyl]-2-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide has a molecular weight of 557.08 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-N-[(4-methoxyphenyl)methyl]-2-[(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 87723470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).