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

C20H25FN2O5S2 — CID 71656962

IUPACpropan-2-yl 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ncc(-c3ccc(S(C)(=O)=O)c(F)c3)s2)CC1
InChIInChI=1S/C20H25FN2O5S2/c1-13(2)28-20(24)23-8-6-14(7-9-23)12-27-19-22-11-17(29-19)15-4-5-18(16(21)10-15)30(3,25)26/h4-5,10-11,13-14H,6-9,12H2,1-3H3
InChIKeyOAQSZQMIQNPWTC-UHFFFAOYSA-N
MW456.56 g/mol
LogP3.99
Rot. Bonds6

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

propan-2-yl 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 71656962) has the molecular formula C20H25FN2O5S2 and a molecular weight of 456.56 g/mol. Its IUPAC name is propan-2-yl 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID71656962
Molecular FormulaC20H25FN2O5S2
Molecular Weight456.56 g/mol
Exact Mass456.12
IUPAC Namepropan-2-yl 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ncc(-c3ccc(S(C)(=O)=O)c(F)c3)s2)CC1
InChIInChI=1S/C20H25FN2O5S2/c1-13(2)28-20(24)23-8-6-14(7-9-23)12-27-19-22-11-17(29-19)15-4-5-18(16(21)10-15)30(3,25)26/h4-5,10-11,13-14H,6-9,12H2,1-3H3
InChIKeyOAQSZQMIQNPWTC-UHFFFAOYSA-N
XLogP3.99
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate (CID 71656962) is propan-2-yl 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(COc2ncc(-c3ccc(S(C)(=O)=O)c(F)c3)s2)CC1.
What is the InChIKey of propan-2-yl 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is OAQSZQMIQNPWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O5S2/c1-13(2)28-20(24)23-8-6-14(7-9-23)12-27-19-22-11-17(29-19)15-4-5-18(16(21)10-15)30(3,25)26/h4-5,10-11,13-14H,6-9,12H2,1-3H3.
What are the key properties of propan-2-yl 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate?
propan-2-yl 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71656962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).