3-(3,4-dimethoxyphenyl)-5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazole

C20H25N5O5S — CID 75494107

IUPAC3-(3,4-dimethoxyphenyl)-5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4c(C)n[nH]c4C)C3)n2)cc1OC
InChIInChI=1S/C20H25N5O5S/c1-12-18(13(2)23-22-12)31(26,27)25-9-5-6-15(11-25)20-21-19(24-30-20)14-7-8-16(28-3)17(10-14)29-4/h7-8,10,15H,5-6,9,11H2,1-4H3,(H,22,23)
InChIKeyWIWRGCMYNZUBNB-UHFFFAOYSA-N
MW447.52 g/mol
LogP2.66
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazole

3-(3,4-dimethoxyphenyl)-5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 75494107) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazole
PubChem CID75494107
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4c(C)n[nH]c4C)C3)n2)cc1OC
InChIInChI=1S/C20H25N5O5S/c1-12-18(13(2)23-22-12)31(26,27)25-9-5-6-15(11-25)20-21-19(24-30-20)14-7-8-16(28-3)17(10-14)29-4/h7-8,10,15H,5-6,9,11H2,1-4H3,(H,22,23)
InChIKeyWIWRGCMYNZUBNB-UHFFFAOYSA-N
XLogP2.66
TPSA123.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 30848894
3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 46350406
3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92751751
[5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-phenylmethanamine
CID 155944883
[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 3226114
3-(4-fluorophenyl)-5-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1453941
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
3-(3-methoxyphenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 99817783
5-cyclohexyl-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 957265
(2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226083
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
1-[(3R)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-ethylbutan-1-one
CID 1456447

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazole (CID 75494107) is 3-(3,4-dimethoxyphenyl)-5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazole is COc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4c(C)n[nH]c4C)C3)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is WIWRGCMYNZUBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-12-18(13(2)23-22-12)31(26,27)25-9-5-6-15(11-25)20-21-19(24-30-20)14-7-8-16(28-3)17(10-14)29-4/h7-8,10,15H,5-6,9,11H2,1-4H3,(H,22,23).
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazole?
3-(3,4-dimethoxyphenyl)-5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 447.52 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 75494107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).