ethyl 3-benzyl-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate

C23H27NO3S — CID 45175657

IUPACethyl 3-benzyl-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)c2ccccc2SC)C1
InChIInChI=1S/C23H27NO3S/c1-3-27-22(26)23(16-18-10-5-4-6-11-18)14-9-15-24(17-23)21(25)19-12-7-8-13-20(19)28-2/h4-8,10-13H,3,9,14-17H2,1-2H3
InChIKeyQDLHQZSMRZUAMB-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.44
Rot. Bonds6

About ethyl 3-benzyl-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate

ethyl 3-benzyl-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate (PubChem CID 45175657) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is ethyl 3-benzyl-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
PubChem CID45175657
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Nameethyl 3-benzyl-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)c2ccccc2SC)C1
InChIInChI=1S/C23H27NO3S/c1-3-27-22(26)23(16-18-10-5-4-6-11-18)14-9-15-24(17-23)21(25)19-12-7-8-13-20(19)28-2/h4-8,10-13H,3,9,14-17H2,1-2H3
InChIKeyQDLHQZSMRZUAMB-UHFFFAOYSA-N
XLogP4.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-benzyl-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate (CID 45175657) is ethyl 3-benzyl-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-benzyl-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)c2ccccc2SC)C1.
What is the InChIKey of ethyl 3-benzyl-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate?
The InChIKey is QDLHQZSMRZUAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-3-27-22(26)23(16-18-10-5-4-6-11-18)14-9-15-24(17-23)21(25)19-12-7-8-13-20(19)28-2/h4-8,10-13H,3,9,14-17H2,1-2H3.
What are the key properties of ethyl 3-benzyl-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate?
ethyl 3-benzyl-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate has a molecular weight of 397.54 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 45175657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).