(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

C18H21FN2O5S — CID 2403933

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1noc(C)c1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H21FN2O5S/c1-12-15(13(2)26-20-12)11-25-18(22)14-6-7-16(19)17(10-14)27(23,24)21-8-4-3-5-9-21/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyTVKKKHZCDIQVIC-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.96
Rot. Bonds5

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2403933) has the molecular formula C18H21FN2O5S and a molecular weight of 396.44 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID2403933
Molecular FormulaC18H21FN2O5S
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1noc(C)c1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H21FN2O5S/c1-12-15(13(2)26-20-12)11-25-18(22)14-6-7-16(19)17(10-14)27(23,24)21-8-4-3-5-9-21/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyTVKKKHZCDIQVIC-UHFFFAOYSA-N
XLogP2.96
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (CID 2403933) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is Cc1noc(C)c1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is TVKKKHZCDIQVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5S/c1-12-15(13(2)26-20-12)11-25-18(22)14-6-7-16(19)17(10-14)27(23,24)21-8-4-3-5-9-21/h6-7,10H,3-5,8-9,11H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 396.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2403933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).