methyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H33ClN4O3S — CID 46112405

About methyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112405) has the molecular formula C27H33ClN4O3S and a molecular weight of 529.11 g/mol. Its IUPAC name is methyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 46112405
• Molecular Formula: C27H33ClN4O3S
• Molecular Weight: 529.11 g/mol
• Exact Mass: 528.20
• IUPAC Name: methyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC(N4CCCCC4)CC3)N2C1c1cccc(Cl)c1
• InChI: InChI=1S/C27H33ClN4O3S/c1-18-24(26(34)35-2)25(19-7-6-8-20(28)15-19)32-22(17-36-27(32)29-18)16-23(33)31-13-9-21(10-14-31)30-11-4-3-5-12-30/h6-8,15,17,21,25H,3-5,9-14,16H2,1-2H3
• InChIKey: OSSGVESYORQELH-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 65.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.11
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112405) is methyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC(N4CCCCC4)CC3)N2C1c1cccc(Cl)c1.

What is the InChIKey of methyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OSSGVESYORQELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O3S/c1-18-24(26(34)35-2)25(19-7-6-8-20(28)15-19)32-22(17-36-27(32)29-18)16-23(33)31-13-9-21(10-14-31)30-11-4-3-5-12-30/h6-8,15,17,21,25H,3-5,9-14,16H2,1-2H3.

What are the key properties of methyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 529.11 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).