methyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H33N3O4S — CID 46112304

About methyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112304) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is methyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 46112304
• Molecular Formula: C30H33N3O4S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.22
• IUPAC Name: methyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC(Cc4ccccc4)CC3)N2C1c1ccc(OC)cc1
• InChI: InChI=1S/C30H33N3O4S/c1-20-27(29(35)37-3)28(23-9-11-25(36-2)12-10-23)33-24(19-38-30(33)31-20)18-26(34)32-15-13-22(14-16-32)17-21-7-5-4-6-8-21/h4-12,19,22,28H,13-18H2,1-3H3
• InChIKey: UMIJPZINTBOOTQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 71.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112304) is methyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC(Cc4ccccc4)CC3)N2C1c1ccc(OC)cc1.

What is the InChIKey of methyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is UMIJPZINTBOOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-20-27(29(35)37-3)28(23-9-11-25(36-2)12-10-23)33-24(19-38-30(33)31-20)18-26(34)32-15-13-22(14-16-32)17-21-7-5-4-6-8-21/h4-12,19,22,28H,13-18H2,1-3H3.

What are the key properties of methyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 531.68 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).