3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole

C24H27N3O4S — CID 27443705

IUPAC3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc5c(c4)CCCC5)C3)n2)cc1
InChIInChI=1S/C24H27N3O4S/c1-30-21-11-8-18(9-12-21)23-25-24(31-26-23)20-7-4-14-27(16-20)32(28,29)22-13-10-17-5-2-3-6-19(17)15-22/h8-13,15,20H,2-7,14,16H2,1H3/t20-/m0/s1
InChIKeyJLIYAQOLXAUNFI-FQEVSTJZSA-N
MW453.56 g/mol
LogP4.19
Rot. Bonds5

About 3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole

3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 27443705) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole
PubChem CID27443705
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc5c(c4)CCCC5)C3)n2)cc1
InChIInChI=1S/C24H27N3O4S/c1-30-21-11-8-18(9-12-21)23-25-24(31-26-23)20-7-4-14-27(16-20)32(28,29)22-13-10-17-5-2-3-6-19(17)15-22/h8-13,15,20H,2-7,14,16H2,1H3/t20-/m0/s1
InChIKeyJLIYAQOLXAUNFI-FQEVSTJZSA-N
XLogP4.19
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-5-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1453941
5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 1456170
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
3-(4-methoxyphenyl)-5-[(3R)-1-propylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1456310
5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 51613784
5-[(3S)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 1454479
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 3225979
5-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 1456687
5-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 1453842
3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 46350406
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53112505

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole (CID 27443705) is 3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole is COc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc5c(c4)CCCC5)C3)n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is JLIYAQOLXAUNFI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-30-21-11-8-18(9-12-21)23-25-24(31-26-23)20-7-4-14-27(16-20)32(28,29)22-13-10-17-5-2-3-6-19(17)15-22/h8-13,15,20H,2-7,14,16H2,1H3/t20-/m0/s1.
What are the key properties of 3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole?
3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 453.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 27443705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).