N-[2-(3,3-dimethylpiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide

C24H30N4O6S2 — CID 59606537

IUPACN-[2-(3,3-dimethylpiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1ccccc1-c1noc(-c2ccc(N3CCCC(C)(C)C3)c(N(S(C)(=O)=O)S(C)(=O)=O)c2)n1
InChIInChI=1S/C24H30N4O6S2/c1-24(2)13-8-14-27(16-24)19-12-11-17(15-20(19)28(35(4,29)30)36(5,31)32)23-25-22(26-34-23)18-9-6-7-10-21(18)33-3/h6-7,9-12,15H,8,13-14,16H2,1-5H3
InChIKeyOKXBEQOMFOOJMW-UHFFFAOYSA-N
MW534.66 g/mol
LogP3.76
Rot. Bonds7

About N-[2-(3,3-dimethylpiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide

N-[2-(3,3-dimethylpiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 59606537) has the molecular formula C24H30N4O6S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[2-(3,3-dimethylpiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,3-dimethylpiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID59606537
Molecular FormulaC24H30N4O6S2
Molecular Weight534.66 g/mol
Exact Mass534.16
IUPAC NameN-[2-(3,3-dimethylpiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1ccccc1-c1noc(-c2ccc(N3CCCC(C)(C)C3)c(N(S(C)(=O)=O)S(C)(=O)=O)c2)n1
InChIInChI=1S/C24H30N4O6S2/c1-24(2)13-8-14-27(16-24)19-12-11-17(15-20(19)28(35(4,29)30)36(5,31)32)23-25-22(26-34-23)18-9-6-7-10-21(18)33-3/h6-7,9-12,15H,8,13-14,16H2,1-5H3
InChIKeyOKXBEQOMFOOJMW-UHFFFAOYSA-N
XLogP3.76
TPSA122.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 68775324
N-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide
CID 4900524
5-[3-methoxy-4-(2-methylphenyl)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 25256566
5-(4-fluorophenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 102429088
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 23008025
5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 25256482
5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811619
5-[4-(3,3-difluoropiperidin-1-yl)-2,3-dimethyl-5-(sulfonylamino)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 87570178
[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 1249644
5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 59606535
3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 25255972
3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 25256391

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-dimethylpiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[2-(3,3-dimethylpiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide (CID 59606537) is N-[2-(3,3-dimethylpiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[2-(3,3-dimethylpiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[2-(3,3-dimethylpiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide is COc1ccccc1-c1noc(-c2ccc(N3CCCC(C)(C)C3)c(N(S(C)(=O)=O)S(C)(=O)=O)c2)n1.
What is the InChIKey of N-[2-(3,3-dimethylpiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is OKXBEQOMFOOJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6S2/c1-24(2)13-8-14-27(16-24)19-12-11-17(15-20(19)28(35(4,29)30)36(5,31)32)23-25-22(26-34-23)18-9-6-7-10-21(18)33-3/h6-7,9-12,15H,8,13-14,16H2,1-5H3.
What are the key properties of N-[2-(3,3-dimethylpiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
N-[2-(3,3-dimethylpiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 534.66 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-dimethylpiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 59606537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).