tert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C25H33N3O4S — CID 86729666

IUPACtert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCc1cc(O)c(C2(C)CC(c3csc(C4CCN(C(=O)OC(C)(C)C)CC4)n3)=NO2)cc1C
InChIInChI=1S/C25H33N3O4S/c1-15-11-18(21(29)12-16(15)2)25(6)13-19(27-32-25)20-14-33-22(26-20)17-7-9-28(10-8-17)23(30)31-24(3,4)5/h11-12,14,17,29H,7-10,13H2,1-6H3
InChIKeyARHSVIUNXQLERM-UHFFFAOYSA-N
MW471.62 g/mol
LogP5.62
Rot. Bonds3

About tert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 86729666) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID86729666
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Nametert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCc1cc(O)c(C2(C)CC(c3csc(C4CCN(C(=O)OC(C)(C)C)CC4)n3)=NO2)cc1C
InChIInChI=1S/C25H33N3O4S/c1-15-11-18(21(29)12-16(15)2)25(6)13-19(27-32-25)20-14-33-22(26-20)17-7-9-28(10-8-17)23(30)31-24(3,4)5/h11-12,14,17,29H,7-10,13H2,1-6H3
InChIKeyARHSVIUNXQLERM-UHFFFAOYSA-N
XLogP5.62
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]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-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66749987
tert-butyl 4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 68778443
tert-butyl 2-[[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]oxymethyl]morpholine-4-carboxylate
CID 45107901
tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66584972
ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 3731955
tert-butyl 4-[4-[5-(2-bromo-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 164532426
tert-butyl 4-[4-[5-(2-chloro-6-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 123306209
tert-butyl 4-[4-[5-(2-chloro-6-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 164884115
tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole
CID 165014736
tert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 23963991
tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 130131991
tert-butyl 4-[4-[(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25027098

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 86729666) is tert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is Cc1cc(O)c(C2(C)CC(c3csc(C4CCN(C(=O)OC(C)(C)C)CC4)n3)=NO2)cc1C.
What is the InChIKey of tert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is ARHSVIUNXQLERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-15-11-18(21(29)12-16(15)2)25(6)13-19(27-32-25)20-14-33-22(26-20)17-7-9-28(10-8-17)23(30)31-24(3,4)5/h11-12,14,17,29H,7-10,13H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 471.62 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86729666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).