ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]-4-[(4-phenylsulfanylphenyl)methoxy]piperidine-1-carboxylate

C34H35NO3S2 — CID 163702909

IUPACethyl 4-[2-(4-methylphenyl)sulfanylphenyl]-4-[(4-phenylsulfanylphenyl)methoxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(OCc2ccc(Sc3ccccc3)cc2)(c2ccccc2Sc2ccc(C)cc2)CC1
InChIInChI=1S/C34H35NO3S2/c1-3-37-33(36)35-23-21-34(22-24-35,31-11-7-8-12-32(31)40-30-17-13-26(2)14-18-30)38-25-27-15-19-29(20-16-27)39-28-9-5-4-6-10-28/h4-20H,3,21-25H2,1-2H3
InChIKeyKCOSWFWZQOZFAW-UHFFFAOYSA-N
MW569.79 g/mol
LogP8.96
Rot. Bonds9

About ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]-4-[(4-phenylsulfanylphenyl)methoxy]piperidine-1-carboxylate

ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]-4-[(4-phenylsulfanylphenyl)methoxy]piperidine-1-carboxylate (PubChem CID 163702909) has the molecular formula C34H35NO3S2 and a molecular weight of 569.79 g/mol. Its IUPAC name is ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]-4-[(4-phenylsulfanylphenyl)methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methylphenyl)sulfanylphenyl]-4-[(4-phenylsulfanylphenyl)methoxy]piperidine-1-carboxylate
PubChem CID163702909
Molecular FormulaC34H35NO3S2
Molecular Weight569.79 g/mol
Exact Mass569.21
IUPAC Nameethyl 4-[2-(4-methylphenyl)sulfanylphenyl]-4-[(4-phenylsulfanylphenyl)methoxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(OCc2ccc(Sc3ccccc3)cc2)(c2ccccc2Sc2ccc(C)cc2)CC1
InChIInChI=1S/C34H35NO3S2/c1-3-37-33(36)35-23-21-34(22-24-35,31-11-7-8-12-32(31)40-30-17-13-26(2)14-18-30)38-25-27-15-19-29(20-16-27)39-28-9-5-4-6-10-28/h4-20H,3,21-25H2,1-2H3
InChIKeyKCOSWFWZQOZFAW-UHFFFAOYSA-N
XLogP8.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate
CID 18786306
ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide
CID 161160599
tert-butyl 4-methyl-4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 103915896
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
CID 125479602
4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 154035201
benzyl 4-amino-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;hydrochloride
CID 70136146
ethyl 4-hydroxy-4-(4-methylphenyl)piperidine-1-carboxylate
CID 3019411
benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 54223724
1-O-ethyl 4-O-[2-(4-methylphenyl)ethyl] piperazine-1,4-dicarboxylate
CID 6735988
ethyl 1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
CID 143140741
ethyl 4-hydroxy-4-naphthalen-1-ylpiperidine-1-carboxylate
CID 15124802
1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate
CID 70987725

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]-4-[(4-phenylsulfanylphenyl)methoxy]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]-4-[(4-phenylsulfanylphenyl)methoxy]piperidine-1-carboxylate (CID 163702909) is ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]-4-[(4-phenylsulfanylphenyl)methoxy]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]-4-[(4-phenylsulfanylphenyl)methoxy]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]-4-[(4-phenylsulfanylphenyl)methoxy]piperidine-1-carboxylate is CCOC(=O)N1CCC(OCc2ccc(Sc3ccccc3)cc2)(c2ccccc2Sc2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]-4-[(4-phenylsulfanylphenyl)methoxy]piperidine-1-carboxylate?
The InChIKey is KCOSWFWZQOZFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO3S2/c1-3-37-33(36)35-23-21-34(22-24-35,31-11-7-8-12-32(31)40-30-17-13-26(2)14-18-30)38-25-27-15-19-29(20-16-27)39-28-9-5-4-6-10-28/h4-20H,3,21-25H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]-4-[(4-phenylsulfanylphenyl)methoxy]piperidine-1-carboxylate?
ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]-4-[(4-phenylsulfanylphenyl)methoxy]piperidine-1-carboxylate has a molecular weight of 569.79 g/mol, XLogP of 8.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]-4-[(4-phenylsulfanylphenyl)methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 163702909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).