[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate

C22H22ClN3O5S — CID 55322159

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C22H22ClN3O5S/c1-15-4-2-3-13-26(15)32(28,29)19-11-7-17(8-12-19)22(27)30-14-20-24-25-21(31-20)16-5-9-18(23)10-6-16/h5-12,15H,2-4,13-14H2,1H3
InChIKeyOEIPEHKHYNEWKQ-UHFFFAOYSA-N
MW475.95 g/mol
LogP4.31
Rot. Bonds6

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

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 55322159) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID55322159
Molecular FormulaC22H22ClN3O5S
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C22H22ClN3O5S/c1-15-4-2-3-13-26(15)32(28,29)19-11-7-17(8-12-19)22(27)30-14-20-24-25-21(31-20)16-5-9-18(23)10-6-16/h5-12,15H,2-4,13-14H2,1H3
InChIKeyOEIPEHKHYNEWKQ-UHFFFAOYSA-N
XLogP4.31
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 9061168
(2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881717
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methoxybenzoate
CID 7861717
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
[2-(dimethylamino)-2-oxoethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881585
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42972404
[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
4-[(2S)-2-methylpiperidin-1-yl]sulfonyl-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41028179
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881646
N-(4-chlorophenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8762440

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate (CID 55322159) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is OEIPEHKHYNEWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c1-15-4-2-3-13-26(15)32(28,29)19-11-7-17(8-12-19)22(27)30-14-20-24-25-21(31-20)16-5-9-18(23)10-6-16/h5-12,15H,2-4,13-14H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 475.95 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 55322159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).