ethyl 1-[2-[[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate

C30H36ClN3O5S — CID 42779102

About ethyl 1-[2-[[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-[[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 42779102) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is ethyl 1-[2-[[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
• PubChem CID: 42779102
• Molecular Formula: C30H36ClN3O5S
• Molecular Weight: 586.15 g/mol
• Exact Mass: 585.21
• IUPAC Name: ethyl 1-[2-[[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)c2csc(CN(CCc3ccc(OC)c(OC)c3)Cc3ccc(Cl)cc3)n2)C1
• InChI: InChI=1S/C30H36ClN3O5S/c1-4-39-30(36)23-6-5-14-34(18-23)29(35)25-20-40-28(32-25)19-33(17-22-7-10-24(31)11-8-22)15-13-21-9-12-26(37-2)27(16-21)38-3/h7-12,16,20,23H,4-6,13-15,17-19H2,1-3H3
• InChIKey: UORWACMWXFFSAA-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 81.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.15
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate (CID 42779102) is ethyl 1-[2-[[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2csc(CN(CCc3ccc(OC)c(OC)c3)Cc3ccc(Cl)cc3)n2)C1.

What is the InChIKey of ethyl 1-[2-[[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?

The InChIKey is UORWACMWXFFSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-4-39-30(36)23-6-5-14-34(18-23)29(35)25-20-40-28(32-25)19-33(17-22-7-10-24(31)11-8-22)15-13-21-9-12-26(37-2)27(16-21)38-3/h7-12,16,20,23H,4-6,13-15,17-19H2,1-3H3.

What are the key properties of ethyl 1-[2-[[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?

ethyl 1-[2-[[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 586.15 g/mol, XLogP of 5.47, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42779102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).