N-(1-benzylpiperidin-4-yl)-2-[6-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide

C31H31ClN6O2S — CID 42805003

About N-(1-benzylpiperidin-4-yl)-2-[6-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide

N-(1-benzylpiperidin-4-yl)-2-[6-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide (PubChem CID 42805003) has the molecular formula C31H31ClN6O2S and a molecular weight of 587.15 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[6-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-2-[6-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide
• PubChem CID: 42805003
• Molecular Formula: C31H31ClN6O2S
• Molecular Weight: 587.15 g/mol
• Exact Mass: 586.19
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-2-[6-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide
• SMILES: Cc1nc2scc(CC(=O)NC3CCN(Cc4ccccc4)CC3)n2c(=O)c1-c1cc(C)n(-c2ccccc2Cl)n1
• InChI: InChI=1S/C31H31ClN6O2S/c1-20-16-26(35-38(20)27-11-7-6-10-25(27)32)29-21(2)33-31-37(30(29)40)24(19-41-31)17-28(39)34-23-12-14-36(15-13-23)18-22-8-4-3-5-9-22/h3-11,16,19,23H,12-15,17-18H2,1-2H3,(H,34,39)
• InChIKey: DPFOLQUBSSTWPG-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 84.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.15
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[6-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[6-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide (CID 42805003) is N-(1-benzylpiperidin-4-yl)-2-[6-[1-(2-chlorophenyl)-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-(1-benzylpiperidin-4-yl)-2-[6-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[6-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide is Cc1nc2scc(CC(=O)NC3CCN(Cc4ccccc4)CC3)n2c(=O)c1-c1cc(C)n(-c2ccccc2Cl)n1.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[6-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide?

The InChIKey is DPFOLQUBSSTWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O2S/c1-20-16-26(35-38(20)27-11-7-6-10-25(27)32)29-21(2)33-31-37(30(29)40)24(19-41-31)17-28(39)34-23-12-14-36(15-13-23)18-22-8-4-3-5-9-22/h3-11,16,19,23H,12-15,17-18H2,1-2H3,(H,34,39).

What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[6-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide?

N-(1-benzylpiperidin-4-yl)-2-[6-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide has a molecular weight of 587.15 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-2-[6-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 42805003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).