tert-butyl 4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate

C21H28N2O5S2 — CID 71656959

IUPACtert-butyl 4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ncc(-c3ccc(S(C)(=O)=O)cc3)s2)CC1
InChIInChI=1S/C21H28N2O5S2/c1-21(2,3)28-20(24)23-11-9-15(10-12-23)14-27-19-22-13-18(29-19)16-5-7-17(8-6-16)30(4,25)26/h5-8,13,15H,9-12,14H2,1-4H3
InChIKeyZRQGDABAPLVPIB-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.24
Rot. Bonds5

About tert-butyl 4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 71656959) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is tert-butyl 4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID71656959
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC Nametert-butyl 4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ncc(-c3ccc(S(C)(=O)=O)cc3)s2)CC1
InChIInChI=1S/C21H28N2O5S2/c1-21(2,3)28-20(24)23-11-9-15(10-12-23)14-27-19-22-13-18(29-19)16-5-7-17(8-6-16)30(4,25)26/h5-8,13,15H,9-12,14H2,1-4H3
InChIKeyZRQGDABAPLVPIB-UHFFFAOYSA-N
XLogP4.24
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate (CID 71656959) is tert-butyl 4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ncc(-c3ccc(S(C)(=O)=O)cc3)s2)CC1.
What is the InChIKey of tert-butyl 4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is ZRQGDABAPLVPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-21(2,3)28-20(24)23-11-9-15(10-12-23)14-27-19-22-13-18(29-19)16-5-7-17(8-6-16)30(4,25)26/h5-8,13,15H,9-12,14H2,1-4H3.
What are the key properties of tert-butyl 4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71656959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).