ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate

C21H28N2O2S — CID 28732748

About ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate

ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate (PubChem CID 28732748) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
• PubChem CID: 28732748
• Molecular Formula: C21H28N2O2S
• Molecular Weight: 372.53 g/mol
• Exact Mass: 372.19
• IUPAC Name: ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(Cc2cnc(C)s2)C1
• InChI: InChI=1S/C21H28N2O2S/c1-4-25-20(24)21(12-18-9-6-5-8-16(18)2)10-7-11-23(15-21)14-19-13-22-17(3)26-19/h5-6,8-9,13H,4,7,10-12,14-15H2,1-3H3/t21-/m1/s1
• InChIKey: ACOQFNMXCMTPTN-OAQYLSRUSA-N
• XLogP: 4.15
• TPSA: 42.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.53
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate (CID 28732748) is ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(Cc2cnc(C)s2)C1.

What is the InChIKey of ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate?

The InChIKey is ACOQFNMXCMTPTN-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-4-25-20(24)21(12-18-9-6-5-8-16(18)2)10-7-11-23(15-21)14-19-13-22-17(3)26-19/h5-6,8-9,13H,4,7,10-12,14-15H2,1-3H3/t21-/m1/s1.

What are the key properties of ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate?

ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate has a molecular weight of 372.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 28732748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).