2-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

C24H29N3O6S — CID 53098002

IUPAC2-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(-c3ccc(C)c(S(=O)(=O)N4CCC(C)CC4)c3)o2)cc(OC)c1OC
InChIInChI=1S/C24H29N3O6S/c1-15-8-10-27(11-9-15)34(28,29)21-14-17(7-6-16(21)2)23-25-26-24(33-23)18-12-19(30-3)22(32-5)20(13-18)31-4/h6-7,12-15H,8-11H2,1-5H3
InChIKeyHYCIWKPCFLWMEI-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.16
Rot. Bonds7

About 2-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

2-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 53098002) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID53098002
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name2-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(-c3ccc(C)c(S(=O)(=O)N4CCC(C)CC4)c3)o2)cc(OC)c1OC
InChIInChI=1S/C24H29N3O6S/c1-15-8-10-27(11-9-15)34(28,29)21-14-17(7-6-16(21)2)23-25-26-24(33-23)18-12-19(30-3)22(32-5)20(13-18)31-4/h6-7,12-15H,8-11H2,1-5H3
InChIKeyHYCIWKPCFLWMEI-UHFFFAOYSA-N
XLogP4.16
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

4-[5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]sulfonylmorpholine
CID 53098016
2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 53098024
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-methylpiperidine
CID 6463939
4-methyl-1-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidine
CID 1087770
2-(2-chlorophenyl)-5-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 53097974
1-[5-(1-ethyltetrazol-5-yl)-2-methoxyphenyl]sulfonyl-4-methylpiperidine
CID 23938829
1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine
CID 145499915
5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide
CID 53098152
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
trimethyl-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]silane
CID 16767601
2-chloro-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 82367352
3-(4-methylpiperidin-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121052901

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (CID 53098002) is 2-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(-c3ccc(C)c(S(=O)(=O)N4CCC(C)CC4)c3)o2)cc(OC)c1OC.
What is the InChIKey of 2-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is HYCIWKPCFLWMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-15-8-10-27(11-9-15)34(28,29)21-14-17(7-6-16(21)2)23-25-26-24(33-23)18-12-19(30-3)22(32-5)20(13-18)31-4/h6-7,12-15H,8-11H2,1-5H3.
What are the key properties of 2-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
2-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 487.58 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 53098002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).