N-(2-chlorophenyl)-2-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide

C29H27ClN4O4S — CID 45031703

About N-(2-chlorophenyl)-2-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide

N-(2-chlorophenyl)-2-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 45031703) has the molecular formula C29H27ClN4O4S and a molecular weight of 563.08 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• PubChem CID: 45031703
• Molecular Formula: C29H27ClN4O4S
• Molecular Weight: 563.08 g/mol
• Exact Mass: 562.14
• IUPAC Name: N-(2-chlorophenyl)-2-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• SMILES: COc1ccc(C2CC(c3ccc(C)cc3)=NN2C2=NC(=O)C(CC(=O)Nc3ccccc3Cl)S2)cc1OC
• InChI: InChI=1S/C29H27ClN4O4S/c1-17-8-10-18(11-9-17)22-15-23(19-12-13-24(37-2)25(14-19)38-3)34(33-22)29-32-28(36)26(39-29)16-27(35)31-21-7-5-4-6-20(21)30/h4-14,23,26H,15-16H2,1-3H3,(H,31,35)
• InChIKey: ORLZBKYMHZYZHG-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.08
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (CID 45031703) is N-(2-chlorophenyl)-2-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

What is the SMILES notation for N-(2-chlorophenyl)-2-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

The canonical SMILES for N-(2-chlorophenyl)-2-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is COc1ccc(C2CC(c3ccc(C)cc3)=NN2C2=NC(=O)C(CC(=O)Nc3ccccc3Cl)S2)cc1OC.

What is the InChIKey of N-(2-chlorophenyl)-2-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

The InChIKey is ORLZBKYMHZYZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O4S/c1-17-8-10-18(11-9-17)22-15-23(19-12-13-24(37-2)25(14-19)38-3)34(33-22)29-32-28(36)26(39-29)16-27(35)31-21-7-5-4-6-20(21)30/h4-14,23,26H,15-16H2,1-3H3,(H,31,35).

What are the key properties of N-(2-chlorophenyl)-2-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

N-(2-chlorophenyl)-2-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 563.08 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 45031703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).