ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate

C23H27NO3S — CID 3470686

IUPACethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(CSc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C23H27NO3S/c1-3-27-23(26)20-12-14-24(15-13-20)22(25)19-8-6-18(7-9-19)16-28-21-10-4-17(2)5-11-21/h4-11,20H,3,12-16H2,1-2H3
InChIKeyLPQMBALSIYMTDZ-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.70
Rot. Bonds6

About ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate

ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate (PubChem CID 3470686) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
PubChem CID3470686
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Nameethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(CSc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C23H27NO3S/c1-3-27-23(26)20-12-14-24(15-13-20)22(25)19-8-6-18(7-9-19)16-28-21-10-4-17(2)5-11-21/h4-11,20H,3,12-16H2,1-2H3
InChIKeyLPQMBALSIYMTDZ-UHFFFAOYSA-N
XLogP4.70
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 ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 27554830
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43333531
ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 4269338
ethyl 1-(6-hydroxynaphthalene-2-carbonyl)piperidine-4-carboxylate
CID 134222495
[4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119520631
(4-methylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 17312948
ethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate
CID 55684571
ethyl 1-(2-methylpyrimidine-5-carbonyl)piperidine-4-carboxylate
CID 155405233
(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone
CID 4666883
ethyl 1-[4-(imidazol-1-ylmethyl)benzoyl]piperidine-4-carboxylate
CID 43923306
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate (CID 3470686) is ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(CSc3ccc(C)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is LPQMBALSIYMTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-3-27-23(26)20-12-14-24(15-13-20)22(25)19-8-6-18(7-9-19)16-28-21-10-4-17(2)5-11-21/h4-11,20H,3,12-16H2,1-2H3.
What are the key properties of ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 397.54 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 3470686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).