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

C21H27FN2O5S2 — CID 71657055

IUPACtert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COc2ncc(-c3ccc(S(C)(=O)=O)c(F)c3)s2)C1
InChIInChI=1S/C21H27FN2O5S2/c1-21(2,3)29-20(25)24-9-5-6-14(12-24)13-28-19-23-11-17(30-19)15-7-8-18(16(22)10-15)31(4,26)27/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3
InChIKeyOVWUIMROARWZRP-UHFFFAOYSA-N
MW470.59 g/mol
LogP4.38
Rot. Bonds5

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

tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 71657055) has the molecular formula C21H27FN2O5S2 and a molecular weight of 470.59 g/mol. Its IUPAC name is tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID71657055
Molecular FormulaC21H27FN2O5S2
Molecular Weight470.59 g/mol
Exact Mass470.13
IUPAC Nametert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COc2ncc(-c3ccc(S(C)(=O)=O)c(F)c3)s2)C1
InChIInChI=1S/C21H27FN2O5S2/c1-21(2,3)29-20(25)24-9-5-6-14(12-24)13-28-19-23-11-17(30-19)15-7-8-18(16(22)10-15)31(4,26)27/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3
InChIKeyOVWUIMROARWZRP-UHFFFAOYSA-N
XLogP4.38
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate (CID 71657055) is tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(COc2ncc(-c3ccc(S(C)(=O)=O)c(F)c3)s2)C1.
What is the InChIKey of tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is OVWUIMROARWZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O5S2/c1-21(2,3)29-20(25)24-9-5-6-14(12-24)13-28-19-23-11-17(30-19)15-7-8-18(16(22)10-15)31(4,26)27/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 470.59 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71657055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).