tert-butyl 4-[[1-(3-chlorophenyl)-2-(thian-4-ylamino)ethyl]amino]piperidine-1-carboxylate

C23H36ClN3O2S — CID 69114074

IUPACtert-butyl 4-[[1-(3-chlorophenyl)-2-(thian-4-ylamino)ethyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(CNC2CCSCC2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H36ClN3O2S/c1-23(2,3)29-22(28)27-11-7-20(8-12-27)26-21(17-5-4-6-18(24)15-17)16-25-19-9-13-30-14-10-19/h4-6,15,19-21,25-26H,7-14,16H2,1-3H3
InChIKeyBFNPFSCDMCLWED-UHFFFAOYSA-N
MW454.08 g/mol
LogP4.86
Rot. Bonds6

About tert-butyl 4-[[1-(3-chlorophenyl)-2-(thian-4-ylamino)ethyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[1-(3-chlorophenyl)-2-(thian-4-ylamino)ethyl]amino]piperidine-1-carboxylate (PubChem CID 69114074) has the molecular formula C23H36ClN3O2S and a molecular weight of 454.08 g/mol. Its IUPAC name is tert-butyl 4-[[1-(3-chlorophenyl)-2-(thian-4-ylamino)ethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(3-chlorophenyl)-2-(thian-4-ylamino)ethyl]amino]piperidine-1-carboxylate
PubChem CID69114074
Molecular FormulaC23H36ClN3O2S
Molecular Weight454.08 g/mol
Exact Mass453.22
IUPAC Nametert-butyl 4-[[1-(3-chlorophenyl)-2-(thian-4-ylamino)ethyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(CNC2CCSCC2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H36ClN3O2S/c1-23(2,3)29-22(28)27-11-7-20(8-12-27)26-21(17-5-4-6-18(24)15-17)16-25-19-9-13-30-14-10-19/h4-6,15,19-21,25-26H,7-14,16H2,1-3H3
InChIKeyBFNPFSCDMCLWED-UHFFFAOYSA-N
XLogP4.86
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.08
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[1-(3-chlorophenyl)-2-(thian-4-ylamino)ethyl]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-[1-(3-chlorophenyl)propylsulfamoyl]piperidine-1-carboxylate
CID 140745912
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022
tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 143486993
tert-butyl 4-[(3-chlorophenyl)methylsulfanylamino]piperidine-1-carboxylate
CID 146340530
tert-butyl 4-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
CID 54485837
tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 68676536
tert-butyl 4-[1-(3-methylphenyl)ethylamino]piperidine-1-carboxylate
CID 103781191
tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 59201433
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate
CID 86609366
tert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate
CID 58270762
tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71630261

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(3-chlorophenyl)-2-(thian-4-ylamino)ethyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(3-chlorophenyl)-2-(thian-4-ylamino)ethyl]amino]piperidine-1-carboxylate (CID 69114074) is tert-butyl 4-[[1-(3-chlorophenyl)-2-(thian-4-ylamino)ethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(3-chlorophenyl)-2-(thian-4-ylamino)ethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(3-chlorophenyl)-2-(thian-4-ylamino)ethyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(CNC2CCSCC2)c2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(3-chlorophenyl)-2-(thian-4-ylamino)ethyl]amino]piperidine-1-carboxylate?
The InChIKey is BFNPFSCDMCLWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClN3O2S/c1-23(2,3)29-22(28)27-11-7-20(8-12-27)26-21(17-5-4-6-18(24)15-17)16-25-19-9-13-30-14-10-19/h4-6,15,19-21,25-26H,7-14,16H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(3-chlorophenyl)-2-(thian-4-ylamino)ethyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[1-(3-chlorophenyl)-2-(thian-4-ylamino)ethyl]amino]piperidine-1-carboxylate has a molecular weight of 454.08 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(3-chlorophenyl)-2-(thian-4-ylamino)ethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 69114074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).