tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate

C17H26N2O3S — CID 166047373

IUPACtert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N=[S@@](C)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)22-16(20)19-12-10-14(11-13-19)18-23(4,21)15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3/t23-/m0/s1
InChIKeyNXSAQFZXPHKWDT-QHCPKHFHSA-N
MW338.47 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate

tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate (PubChem CID 166047373) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate
PubChem CID166047373
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Nametert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N=[S@@](C)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)22-16(20)19-12-10-14(11-13-19)18-23(4,21)15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3/t23-/m0/s1
InChIKeyNXSAQFZXPHKWDT-QHCPKHFHSA-N
XLogP3.54
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)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-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate
CID 166132392
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate
CID 155162949
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]benzoic acid
CID 53255861
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate (CID 166047373) is tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N=[S@@](C)(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate?
The InChIKey is NXSAQFZXPHKWDT-QHCPKHFHSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-17(2,3)22-16(20)19-12-10-14(11-13-19)18-23(4,21)15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3/t23-/m0/s1.
What are the key properties of tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate?
tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate has a molecular weight of 338.47 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate is sourced from PubChem (CID 166047373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).