5-[4-(3,3-difluoropiperidin-1-yl)-2,3-dimethyl-5-(sulfonylamino)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

C22H22F2N4O4S — CID 87570178

IUPAC5-[4-(3,3-difluoropiperidin-1-yl)-2,3-dimethyl-5-(sulfonylamino)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(-c2cc(N=S(=O)=O)c(N3CCCC(F)(F)C3)c(C)c2C)n1
InChIInChI=1S/C22H22F2N4O4S/c1-13-14(2)19(28-10-6-9-22(23,24)12-28)17(27-33(29)30)11-16(13)21-25-20(26-32-21)15-7-4-5-8-18(15)31-3/h4-5,7-8,11H,6,9-10,12H2,1-3H3
InChIKeyROQNXGRXQPADKG-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.96
Rot. Bonds5

About 5-[4-(3,3-difluoropiperidin-1-yl)-2,3-dimethyl-5-(sulfonylamino)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

5-[4-(3,3-difluoropiperidin-1-yl)-2,3-dimethyl-5-(sulfonylamino)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 87570178) has the molecular formula C22H22F2N4O4S and a molecular weight of 476.51 g/mol. Its IUPAC name is 5-[4-(3,3-difluoropiperidin-1-yl)-2,3-dimethyl-5-(sulfonylamino)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(3,3-difluoropiperidin-1-yl)-2,3-dimethyl-5-(sulfonylamino)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID87570178
Molecular FormulaC22H22F2N4O4S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Name5-[4-(3,3-difluoropiperidin-1-yl)-2,3-dimethyl-5-(sulfonylamino)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(-c2cc(N=S(=O)=O)c(N3CCCC(F)(F)C3)c(C)c2C)n1
InChIInChI=1S/C22H22F2N4O4S/c1-13-14(2)19(28-10-6-9-22(23,24)12-28)17(27-33(29)30)11-16(13)21-25-20(26-32-21)15-7-4-5-8-18(15)31-3/h4-5,7-8,11H,6,9-10,12H2,1-3H3
InChIKeyROQNXGRXQPADKG-UHFFFAOYSA-N
XLogP4.96
TPSA97.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 23008025
N-[2-(3,3-dimethylpiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 59606537
[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 1249644
5-[3-methoxy-4-(2-methylphenyl)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 25256566
3-(2-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole
CID 154747111
1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79846588
5-(4-fluorophenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 102429088
3-(2-methoxyphenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30728604
5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811619
[(2R)-2-ethylpiperidin-1-yl]-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone
CID 2034209
5-[1-(1,5,3-dithiazepan-3-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 136562035

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,3-difluoropiperidin-1-yl)-2,3-dimethyl-5-(sulfonylamino)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(3,3-difluoropiperidin-1-yl)-2,3-dimethyl-5-(sulfonylamino)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (CID 87570178) is 5-[4-(3,3-difluoropiperidin-1-yl)-2,3-dimethyl-5-(sulfonylamino)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(3,3-difluoropiperidin-1-yl)-2,3-dimethyl-5-(sulfonylamino)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(3,3-difluoropiperidin-1-yl)-2,3-dimethyl-5-(sulfonylamino)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is COc1ccccc1-c1noc(-c2cc(N=S(=O)=O)c(N3CCCC(F)(F)C3)c(C)c2C)n1.
What is the InChIKey of 5-[4-(3,3-difluoropiperidin-1-yl)-2,3-dimethyl-5-(sulfonylamino)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is ROQNXGRXQPADKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4S/c1-13-14(2)19(28-10-6-9-22(23,24)12-28)17(27-33(29)30)11-16(13)21-25-20(26-32-21)15-7-4-5-8-18(15)31-3/h4-5,7-8,11H,6,9-10,12H2,1-3H3.
What are the key properties of 5-[4-(3,3-difluoropiperidin-1-yl)-2,3-dimethyl-5-(sulfonylamino)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
5-[4-(3,3-difluoropiperidin-1-yl)-2,3-dimethyl-5-(sulfonylamino)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 476.51 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,3-difluoropiperidin-1-yl)-2,3-dimethyl-5-(sulfonylamino)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 87570178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).