tert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate

C24H33N3O2S — CID 59178949

IUPACtert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3ccc(-c4nccs4)cc3)CC2)CC1
InChIInChI=1S/C24H33N3O2S/c1-24(2,3)29-23(28)27-15-10-19(11-16-27)18-8-13-26(14-9-18)21-6-4-20(5-7-21)22-25-12-17-30-22/h4-7,12,17-19H,8-11,13-16H2,1-3H3
InChIKeyMVFVBZJDIVTFJP-UHFFFAOYSA-N
MW427.61 g/mol
LogP5.67
Rot. Bonds3

About tert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 59178949) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
PubChem CID59178949
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Nametert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3ccc(-c4nccs4)cc3)CC2)CC1
InChIInChI=1S/C24H33N3O2S/c1-24(2,3)29-23(28)27-15-10-19(11-16-27)18-8-13-26(14-9-18)21-6-4-20(5-7-21)22-25-12-17-30-22/h4-7,12,17-19H,8-11,13-16H2,1-3H3
InChIKeyMVFVBZJDIVTFJP-UHFFFAOYSA-N
XLogP5.67
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[1-[4-(dimethylsulfamoyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178971
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968
tert-butyl 4-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178932
tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24958508
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-[methyl(1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 67032405
tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959231
tert-butyl 4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 15947415
tert-butyl 4-[1-(6-phenylmethoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 59178855
tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178850
tert-butyl 3-[methyl(1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 66862825

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate (CID 59178949) is tert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCN(c3ccc(-c4nccs4)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is MVFVBZJDIVTFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-24(2,3)29-23(28)27-15-10-19(11-16-27)18-8-13-26(14-9-18)21-6-4-20(5-7-21)22-25-12-17-30-22/h4-7,12,17-19H,8-11,13-16H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 427.61 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59178949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).