1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide

C28H30ClN5O4S — CID 46888150

About 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide

1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide (PubChem CID 46888150) has the molecular formula C28H30ClN5O4S and a molecular weight of 568.10 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide
• PubChem CID: 46888150
• Molecular Formula: C28H30ClN5O4S
• Molecular Weight: 568.10 g/mol
• Exact Mass: 567.17
• IUPAC Name: 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide
• SMILES: COc1ccc(NC(=O)c2cc(-c3sc(NC(=O)C(C)(C)C)nc3C)n(Cc3cc(Cl)ccc3OC)n2)cc1
• InChI: InChI=1S/C28H30ClN5O4S/c1-16-24(39-27(30-16)32-26(36)28(2,3)4)22-14-21(25(35)31-19-8-10-20(37-5)11-9-19)33-34(22)15-17-13-18(29)7-12-23(17)38-6/h7-14H,15H2,1-6H3,(H,31,35)(H,30,32,36)
• InChIKey: XFVIVPVOVWFIKG-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.10
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide?

The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide (CID 46888150) is 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide?

The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide is COc1ccc(NC(=O)c2cc(-c3sc(NC(=O)C(C)(C)C)nc3C)n(Cc3cc(Cl)ccc3OC)n2)cc1.

What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide?

The InChIKey is XFVIVPVOVWFIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O4S/c1-16-24(39-27(30-16)32-26(36)28(2,3)4)22-14-21(25(35)31-19-8-10-20(37-5)11-9-19)33-34(22)15-17-13-18(29)7-12-23(17)38-6/h7-14H,15H2,1-6H3,(H,31,35)(H,30,32,36).

What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide?

1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 568.10 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-chloro-2-methoxyphenyl)methyl]-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 46888150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).