(5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

C18H22N2O5S — CID 9061168

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCc1cc(COC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)no1
InChIInChI=1S/C18H22N2O5S/c1-13-5-3-4-10-20(13)26(22,23)17-8-6-15(7-9-17)18(21)24-12-16-11-14(2)25-19-16/h6-9,11,13H,3-5,10,12H2,1-2H3/t13-/m0/s1
InChIKeyAIXCVWLFHAFTGN-ZDUSSCGKSA-N
MW378.45 g/mol
LogP2.90
Rot. Bonds5

About (5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

(5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 9061168) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID9061168
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCc1cc(COC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)no1
InChIInChI=1S/C18H22N2O5S/c1-13-5-3-4-10-20(13)26(22,23)17-8-6-15(7-9-17)18(21)24-12-16-11-14(2)25-19-16/h6-9,11,13H,3-5,10,12H2,1-2H3/t13-/m0/s1
InChIKeyAIXCVWLFHAFTGN-ZDUSSCGKSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 8937003
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 42902935
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 51660186
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
(2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881717
[2-(dimethylamino)-2-oxoethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881585
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881608
(4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 75675470
2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 47729092
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55322159
[2-(cyclopentylamino)-2-oxoethyl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46793806
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 11918171

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 9061168) is (5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is Cc1cc(COC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)no1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is AIXCVWLFHAFTGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-13-5-3-4-10-20(13)26(22,23)17-8-6-15(7-9-17)18(21)24-12-16-11-14(2)25-19-16/h6-9,11,13H,3-5,10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
(5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 378.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 9061168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).