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

C17H19FN2O5S — CID 18098491

IUPAC(3-methyl-1,2-oxazol-5-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1cc(COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)on1
InChIInChI=1S/C17H19FN2O5S/c1-12-9-14(25-19-12)11-24-17(21)13-5-6-15(18)16(10-13)26(22,23)20-7-3-2-4-8-20/h5-6,9-10H,2-4,7-8,11H2,1H3
InChIKeyKKCXHPBWVVMMAX-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.65
Rot. Bonds5

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

(3-methyl-1,2-oxazol-5-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 18098491) has the molecular formula C17H19FN2O5S and a molecular weight of 382.41 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID18098491
Molecular FormulaC17H19FN2O5S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name(3-methyl-1,2-oxazol-5-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1cc(COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)on1
InChIInChI=1S/C17H19FN2O5S/c1-12-9-14(25-19-12)11-24-17(21)13-5-6-15(18)16(10-13)26(22,23)20-7-3-2-4-8-20/h5-6,9-10H,2-4,7-8,11H2,1H3
InChIKeyKKCXHPBWVVMMAX-UHFFFAOYSA-N
XLogP2.65
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (CID 18098491) is (3-methyl-1,2-oxazol-5-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is Cc1cc(COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is KKCXHPBWVVMMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O5S/c1-12-9-14(25-19-12)11-24-17(21)13-5-6-15(18)16(10-13)26(22,23)20-7-3-2-4-8-20/h5-6,9-10H,2-4,7-8,11H2,1H3.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
(3-methyl-1,2-oxazol-5-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 382.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 18098491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).