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

C22H29N3O4S — CID 25024137

IUPACtert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(=O)Nc1ccc(OCc2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C22H29N3O4S/c1-15(26)23-17-5-7-19(8-6-17)28-13-18-14-30-20(24-18)16-9-11-25(12-10-16)21(27)29-22(2,3)4/h5-8,14,16H,9-13H2,1-4H3,(H,23,26)
InChIKeyMJDOECAQOGJXAC-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.80
Rot. Bonds5

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

tert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 25024137) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID25024137
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Nametert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(=O)Nc1ccc(OCc2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C22H29N3O4S/c1-15(26)23-17-5-7-19(8-6-17)28-13-18-14-30-20(24-18)16-9-11-25(12-10-16)21(27)29-22(2,3)4/h5-8,14,16H,9-13H2,1-4H3,(H,23,26)
InChIKeyMJDOECAQOGJXAC-UHFFFAOYSA-N
XLogP4.80
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25027098
tert-butyl 4-[4-[(4-ethoxycarbonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25026904
tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66911119
(4-fluorophenyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25024915
tert-butyl 4-[4-[(pyridine-2-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3695799
4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 150731055
[4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174600622
tert-butyl 4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 68778443
(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 129055252
methyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate
CID 143718410
tert-butyl 4-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 58181310
methyl 2-oxo-2-[4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate
CID 25025307

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 25024137) is tert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(=O)Nc1ccc(OCc2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is MJDOECAQOGJXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-15(26)23-17-5-7-19(8-6-17)28-13-18-14-30-20(24-18)16-9-11-25(12-10-16)21(27)29-22(2,3)4/h5-8,14,16H,9-13H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 431.56 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25024137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).