propan-2-yl 5-(3-chlorophenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H32ClN3O5S — CID 42831726

About propan-2-yl 5-(3-chlorophenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 5-(3-chlorophenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831726) has the molecular formula C27H32ClN3O5S and a molecular weight of 546.09 g/mol. Its IUPAC name is propan-2-yl 5-(3-chlorophenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(3-chlorophenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831726
• Molecular Formula: C27H32ClN3O5S
• Molecular Weight: 546.09 g/mol
• Exact Mass: 545.18
• IUPAC Name: propan-2-yl 5-(3-chlorophenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC(C)C)C(c4cccc(Cl)c4)N23)C1
• InChI: InChI=1S/C27H32ClN3O5S/c1-5-35-25(33)19-9-7-11-30(14-19)22(32)13-21-15-37-27-29-17(4)23(26(34)36-16(2)3)24(31(21)27)18-8-6-10-20(28)12-18/h6,8,10,12,15-16,19,24H,5,7,9,11,13-14H2,1-4H3
• InChIKey: PUSFQXWSUVNAIP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 88.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.09
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 5-(3-chlorophenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831726) is propan-2-yl 5-(3-chlorophenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 5-(3-chlorophenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC(C)C)C(c4cccc(Cl)c4)N23)C1.

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

The InChIKey is PUSFQXWSUVNAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O5S/c1-5-35-25(33)19-9-7-11-30(14-19)22(32)13-21-15-37-27-29-17(4)23(26(34)36-16(2)3)24(31(21)27)18-8-6-10-20(28)12-18/h6,8,10,12,15-16,19,24H,5,7,9,11,13-14H2,1-4H3.

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

propan-2-yl 5-(3-chlorophenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 546.09 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(3-chlorophenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).