tert-butyl 4-(2-amino-6-benzylsulfanylanilino)piperidine-1-carboxylate

C23H31N3O2S — CID 155248580

IUPACtert-butyl 4-(2-amino-6-benzylsulfanylanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(N)cccc2SCc2ccccc2)CC1
InChIInChI=1S/C23H31N3O2S/c1-23(2,3)28-22(27)26-14-12-18(13-15-26)25-21-19(24)10-7-11-20(21)29-16-17-8-5-4-6-9-17/h4-11,18,25H,12-16,24H2,1-3H3
InChIKeyCSMINEMHIMAUOS-UHFFFAOYSA-N
MW413.59 g/mol
LogP5.37
Rot. Bonds5

About tert-butyl 4-(2-amino-6-benzylsulfanylanilino)piperidine-1-carboxylate

tert-butyl 4-(2-amino-6-benzylsulfanylanilino)piperidine-1-carboxylate (PubChem CID 155248580) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-6-benzylsulfanylanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-6-benzylsulfanylanilino)piperidine-1-carboxylate
PubChem CID155248580
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Nametert-butyl 4-(2-amino-6-benzylsulfanylanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(N)cccc2SCc2ccccc2)CC1
InChIInChI=1S/C23H31N3O2S/c1-23(2,3)28-22(27)26-14-12-18(13-15-26)25-21-19(24)10-7-11-20(21)29-16-17-8-5-4-6-9-17/h4-11,18,25H,12-16,24H2,1-3H3
InChIKeyCSMINEMHIMAUOS-UHFFFAOYSA-N
XLogP5.37
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate
CID 175299081
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
tert-butyl 4-(3,3-diphenylpropanoylamino)piperidine-1-carboxylate
CID 52731291
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate
CID 118209055
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330
tert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 15991518
tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 126847748
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-amino-6-benzylsulfanylanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-amino-6-benzylsulfanylanilino)piperidine-1-carboxylate (CID 155248580) is tert-butyl 4-(2-amino-6-benzylsulfanylanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-amino-6-benzylsulfanylanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-amino-6-benzylsulfanylanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2c(N)cccc2SCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(2-amino-6-benzylsulfanylanilino)piperidine-1-carboxylate?
The InChIKey is CSMINEMHIMAUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-23(2,3)28-22(27)26-14-12-18(13-15-26)25-21-19(24)10-7-11-20(21)29-16-17-8-5-4-6-9-17/h4-11,18,25H,12-16,24H2,1-3H3.
What are the key properties of tert-butyl 4-(2-amino-6-benzylsulfanylanilino)piperidine-1-carboxylate?
tert-butyl 4-(2-amino-6-benzylsulfanylanilino)piperidine-1-carboxylate has a molecular weight of 413.59 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-6-benzylsulfanylanilino)piperidine-1-carboxylate is sourced from PubChem (CID 155248580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).