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

C18H22N2O5S — CID 2434413

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
SMILESCc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H22N2O5S/c1-13-17(14(2)25-19-13)12-24-18(21)15-7-6-8-16(11-15)26(22,23)20-9-4-3-5-10-20/h6-8,11H,3-5,9-10,12H2,1-2H3
InChIKeyKKUUOVBRMDAUJK-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.82
Rot. Bonds5

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

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2434413) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
PubChem CID2434413
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
SMILESCc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H22N2O5S/c1-13-17(14(2)25-19-13)12-24-18(21)15-7-6-8-16(11-15)26(22,23)20-9-4-3-5-10-20/h6-8,11H,3-5,9-10,12H2,1-2H3
InChIKeyKKUUOVBRMDAUJK-UHFFFAOYSA-N
XLogP2.82
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.82
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 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-piperidin-1-ylsulfonylbenzoate (CID 2434413) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-piperidin-1-ylsulfonylbenzoate is Cc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is KKUUOVBRMDAUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-13-17(14(2)25-19-13)12-24-18(21)15-7-6-8-16(11-15)26(22,23)20-9-4-3-5-10-20/h6-8,11H,3-5,9-10,12H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-piperidin-1-ylsulfonylbenzoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 378.45 g/mol, XLogP of 2.82, 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 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2434413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).