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

C21H27N3O3S — CID 67359398

IUPACtert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate
SMILESCC(=O)Nc1ccc(-c2nc(C3CCCCN3C(=O)OC(C)(C)C)cs2)cc1
InChIInChI=1S/C21H27N3O3S/c1-14(25)22-16-10-8-15(9-11-16)19-23-17(13-28-19)18-7-5-6-12-24(18)20(26)27-21(2,3)4/h8-11,13,18H,5-7,12H2,1-4H3,(H,22,25)
InChIKeyOYYJXTDCJZDXAS-UHFFFAOYSA-N
MW401.53 g/mol
LogP5.23
Rot. Bonds3

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

tert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate (PubChem CID 67359398) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate
PubChem CID67359398
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Nametert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate
SMILESCC(=O)Nc1ccc(-c2nc(C3CCCCN3C(=O)OC(C)(C)C)cs2)cc1
InChIInChI=1S/C21H27N3O3S/c1-14(25)22-16-10-8-15(9-11-16)19-23-17(13-28-19)18-7-5-6-12-24(18)20(26)27-21(2,3)4/h8-11,13,18H,5-7,12H2,1-4H3,(H,22,25)
InChIKeyOYYJXTDCJZDXAS-UHFFFAOYSA-N
XLogP5.23
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]phenyl]acetamide
CID 67356960
tert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate
CID 159351798
tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840
tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 67358584
4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid
CID 25117748
tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 53491590
tert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 130295459
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056
tert-butyl (2S)-2-(7-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 58029963
tert-butyl 2-[3-(4-fluorophenyl)-4-[4-(methoxycarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 87740414
tert-butyl (4S)-2,2,4-trimethyl-4-[[4-[2-(4-phenylphenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 58907598
tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
CID 68997556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate (CID 67359398) is tert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate is CC(=O)Nc1ccc(-c2nc(C3CCCCN3C(=O)OC(C)(C)C)cs2)cc1.
What is the InChIKey of tert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The InChIKey is OYYJXTDCJZDXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-14(25)22-16-10-8-15(9-11-16)19-23-17(13-28-19)18-7-5-6-12-24(18)20(26)27-21(2,3)4/h8-11,13,18H,5-7,12H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate?
tert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67359398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).