N-benzhydryl-2-[6-[1-(2-methoxyphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide

C33H29N5O3S — CID 42805110

About N-benzhydryl-2-[6-[1-(2-methoxyphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide

N-benzhydryl-2-[6-[1-(2-methoxyphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide (PubChem CID 42805110) has the molecular formula C33H29N5O3S and a molecular weight of 575.69 g/mol. Its IUPAC name is N-benzhydryl-2-[6-[1-(2-methoxyphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-benzhydryl-2-[6-[1-(2-methoxyphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide
• PubChem CID: 42805110
• Molecular Formula: C33H29N5O3S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.20
• IUPAC Name: N-benzhydryl-2-[6-[1-(2-methoxyphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide
• SMILES: COc1ccccc1-n1nc(-c2c(C)nc3scc(CC(=O)NC(c4ccccc4)c4ccccc4)n3c2=O)cc1C
• InChI: InChI=1S/C33H29N5O3S/c1-21-18-26(36-38(21)27-16-10-11-17-28(27)41-3)30-22(2)34-33-37(32(30)40)25(20-42-33)19-29(39)35-31(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-18,20,31H,19H2,1-3H3,(H,35,39)
• InChIKey: JTBVBCVQVRIWGX-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[6-[1-(2-methoxyphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide?

The IUPAC name of N-benzhydryl-2-[6-[1-(2-methoxyphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide (CID 42805110) is N-benzhydryl-2-[6-[1-(2-methoxyphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide.

What is the SMILES notation for N-benzhydryl-2-[6-[1-(2-methoxyphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide?

The canonical SMILES for N-benzhydryl-2-[6-[1-(2-methoxyphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide is COc1ccccc1-n1nc(-c2c(C)nc3scc(CC(=O)NC(c4ccccc4)c4ccccc4)n3c2=O)cc1C.

What is the InChIKey of N-benzhydryl-2-[6-[1-(2-methoxyphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide?

The InChIKey is JTBVBCVQVRIWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O3S/c1-21-18-26(36-38(21)27-16-10-11-17-28(27)41-3)30-22(2)34-33-37(32(30)40)25(20-42-33)19-29(39)35-31(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-18,20,31H,19H2,1-3H3,(H,35,39).

What are the key properties of N-benzhydryl-2-[6-[1-(2-methoxyphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide?

N-benzhydryl-2-[6-[1-(2-methoxyphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide has a molecular weight of 575.69 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzhydryl-2-[6-[1-(2-methoxyphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 42805110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).