tert-butyl 4-[1-(4-methylsulfanylphenyl)piperidin-4-yl]piperidine-1-carboxylate

C22H34N2O2S — CID 54583892

IUPACtert-butyl 4-[1-(4-methylsulfanylphenyl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCSc1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C22H34N2O2S/c1-22(2,3)26-21(25)24-15-11-18(12-16-24)17-9-13-23(14-10-17)19-5-7-20(27-4)8-6-19/h5-8,17-18H,9-16H2,1-4H3
InChIKeyPQSOMXBPDSHUJE-UHFFFAOYSA-N
MW390.59 g/mol
LogP5.27
Rot. Bonds3

About tert-butyl 4-[1-(4-methylsulfanylphenyl)piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-methylsulfanylphenyl)piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 54583892) has the molecular formula C22H34N2O2S and a molecular weight of 390.59 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-methylsulfanylphenyl)piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-methylsulfanylphenyl)piperidin-4-yl]piperidine-1-carboxylate
PubChem CID54583892
Molecular FormulaC22H34N2O2S
Molecular Weight390.59 g/mol
Exact Mass390.23
IUPAC Nametert-butyl 4-[1-(4-methylsulfanylphenyl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCSc1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C22H34N2O2S/c1-22(2,3)26-21(25)24-15-11-18(12-16-24)17-9-13-23(14-10-17)19-5-7-20(27-4)8-6-19/h5-8,17-18H,9-16H2,1-4H3
InChIKeyPQSOMXBPDSHUJE-UHFFFAOYSA-N
XLogP5.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.59
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[1-(4-methylsulfanylphenyl)piperidin-4-yl]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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-methylsulfanylphenyl)piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-methylsulfanylphenyl)piperidin-4-yl]piperidine-1-carboxylate (CID 54583892) is tert-butyl 4-[1-(4-methylsulfanylphenyl)piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-methylsulfanylphenyl)piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-methylsulfanylphenyl)piperidin-4-yl]piperidine-1-carboxylate is CSc1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1.
What is the InChIKey of tert-butyl 4-[1-(4-methylsulfanylphenyl)piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is PQSOMXBPDSHUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2S/c1-22(2,3)26-21(25)24-15-11-18(12-16-24)17-9-13-23(14-10-17)19-5-7-20(27-4)8-6-19/h5-8,17-18H,9-16H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(4-methylsulfanylphenyl)piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-methylsulfanylphenyl)piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 390.59 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-methylsulfanylphenyl)piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 54583892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).