1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate

C25H30N2O5S — CID 46826973

IUPAC1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)CC1
InChIInChI=1S/C25H30N2O5S/c1-25(2,3)32-24(30)27-15-13-18(14-16-27)23(29)31-17-22(28)26-20-11-7-8-12-21(20)33-19-9-5-4-6-10-19/h4-12,18H,13-17H2,1-3H3,(H,26,28)
InChIKeyVXEGQECTUOBTLZ-UHFFFAOYSA-N
MW470.59 g/mol
LogP4.97
Rot. Bonds6

About 1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate (PubChem CID 46826973) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate
PubChem CID46826973
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Name1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)CC1
InChIInChI=1S/C25H30N2O5S/c1-25(2,3)32-24(30)27-15-13-18(14-16-27)23(29)31-17-22(28)26-20-11-7-8-12-21(20)33-19-9-5-4-6-10-19/h4-12,18H,13-17H2,1-3H3,(H,26,28)
InChIKeyVXEGQECTUOBTLZ-UHFFFAOYSA-N
XLogP4.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate
CID 23908442
1-O-tert-butyl 4-O-[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] piperidine-1,4-dicarboxylate
CID 8924669
tert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate
CID 108857335
1-O-tert-butyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] piperidine-1,4-dicarboxylate
CID 8923898
1-O-tert-butyl 4-O-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924245
tert-butyl N-(2-phenylsulfanylphenyl)carbamate
CID 12668805
1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924813
1-O-tert-butyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924019
[2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812419
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55359156
1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8923958
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3882177

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate (CID 46826973) is 1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate?
The InChIKey is VXEGQECTUOBTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-25(2,3)32-24(30)27-15-13-18(14-16-27)23(29)31-17-22(28)26-20-11-7-8-12-21(20)33-19-9-5-4-6-10-19/h4-12,18H,13-17H2,1-3H3,(H,26,28).
What are the key properties of 1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate has a molecular weight of 470.59 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 46826973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).