ethyl 1-[2-[5-(2-chlorophenyl)-7-methyl-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate

C30H31ClN4O4S — CID 42827793

About ethyl 1-[2-[5-(2-chlorophenyl)-7-methyl-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[5-(2-chlorophenyl)-7-methyl-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate (PubChem CID 42827793) has the molecular formula C30H31ClN4O4S and a molecular weight of 579.12 g/mol. Its IUPAC name is ethyl 1-[2-[5-(2-chlorophenyl)-7-methyl-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[5-(2-chlorophenyl)-7-methyl-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
• PubChem CID: 42827793
• Molecular Formula: C30H31ClN4O4S
• Molecular Weight: 579.12 g/mol
• Exact Mass: 578.18
• IUPAC Name: ethyl 1-[2-[5-(2-chlorophenyl)-7-methyl-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)Nc4ccccc4)C(c4ccccc4Cl)N23)C1
• InChI: InChI=1S/C30H31ClN4O4S/c1-3-39-29(38)20-10-9-15-34(17-20)25(36)16-22-18-40-30-32-19(2)26(28(37)33-21-11-5-4-6-12-21)27(35(22)30)23-13-7-8-14-24(23)31/h4-8,11-14,18,20,27H,3,9-10,15-17H2,1-2H3,(H,33,37)
• InChIKey: SCIDIZNFOROAHG-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.12
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[5-(2-chlorophenyl)-7-methyl-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[5-(2-chlorophenyl)-7-methyl-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate (CID 42827793) is ethyl 1-[2-[5-(2-chlorophenyl)-7-methyl-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[5-(2-chlorophenyl)-7-methyl-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[5-(2-chlorophenyl)-7-methyl-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)Nc4ccccc4)C(c4ccccc4Cl)N23)C1.

What is the InChIKey of ethyl 1-[2-[5-(2-chlorophenyl)-7-methyl-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate?

The InChIKey is SCIDIZNFOROAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O4S/c1-3-39-29(38)20-10-9-15-34(17-20)25(36)16-22-18-40-30-32-19(2)26(28(37)33-21-11-5-4-6-12-21)27(35(22)30)23-13-7-8-14-24(23)31/h4-8,11-14,18,20,27H,3,9-10,15-17H2,1-2H3,(H,33,37).

What are the key properties of ethyl 1-[2-[5-(2-chlorophenyl)-7-methyl-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate?

ethyl 1-[2-[5-(2-chlorophenyl)-7-methyl-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 579.12 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[5-(2-chlorophenyl)-7-methyl-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 42827793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).