tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate

C25H38N2O2S — CID 87570963

IUPACtert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2ccccc2)C(=S)CC2CCCCC2)CC1
InChIInChI=1S/C25H38N2O2S/c1-25(2,3)29-24(28)26-16-14-22(15-17-26)27(19-21-12-8-5-9-13-21)23(30)18-20-10-6-4-7-11-20/h5,8-9,12-13,20,22H,4,6-7,10-11,14-19H2,1-3H3
InChIKeyQNSFPNCZBSLNHC-UHFFFAOYSA-N
MW430.66 g/mol
LogP6.19
Rot. Bonds5

About tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate

tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate (PubChem CID 87570963) has the molecular formula C25H38N2O2S and a molecular weight of 430.66 g/mol. Its IUPAC name is tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate
PubChem CID87570963
Molecular FormulaC25H38N2O2S
Molecular Weight430.66 g/mol
Exact Mass430.27
IUPAC Nametert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2ccccc2)C(=S)CC2CCCCC2)CC1
InChIInChI=1S/C25H38N2O2S/c1-25(2,3)29-24(28)26-16-14-22(15-17-26)27(19-21-12-8-5-9-13-21)23(30)18-20-10-6-4-7-11-20/h5,8-9,12-13,20,22H,4,6-7,10-11,14-19H2,1-3H3
InChIKeyQNSFPNCZBSLNHC-UHFFFAOYSA-N
XLogP6.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.66
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate 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

tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 68810453
(2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid
CID 156883840
tert-butyl 4-[[benzyl(ethyl)sulfamoyl]-methylamino]piperidine-1-carboxylate
CID 100648914
tert-butyl 3-[benzyl(propyl)carbamoyl]piperidine-1-carboxylate
CID 55462555
tert-butyl 2-(dibenzylamino)piperidine-1-carboxylate
CID 175955351
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
tert-butyl 4-(5-phenyl-4-sulfanylidenepentanoyl)piperidine-1-carboxylate
CID 158507429
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate (CID 87570963) is tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(Cc2ccccc2)C(=S)CC2CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate?
The InChIKey is QNSFPNCZBSLNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2S/c1-25(2,3)29-24(28)26-16-14-22(15-17-26)27(19-21-12-8-5-9-13-21)23(30)18-20-10-6-4-7-11-20/h5,8-9,12-13,20,22H,4,6-7,10-11,14-19H2,1-3H3.
What are the key properties of tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate has a molecular weight of 430.66 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 87570963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).