5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole

C23H27N3O5S — CID 27532579

IUPAC5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)ccc1OC(C)C
InChIInChI=1S/C23H27N3O5S/c1-16(2)30-20-10-9-18(15-21(20)29-3)22-24-23(31-25-22)17-11-13-26(14-12-17)32(27,28)19-7-5-4-6-8-19/h4-10,15-17H,11-14H2,1-3H3
InChIKeyVNCLUVNZCVVPQL-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.10
Rot. Bonds7

About 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole

5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole (PubChem CID 27532579) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
PubChem CID27532579
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)ccc1OC(C)C
InChIInChI=1S/C23H27N3O5S/c1-16(2)30-20-10-9-18(15-21(20)29-3)22-24-23(31-25-22)17-11-13-26(14-12-17)32(27,28)19-7-5-4-6-8-19/h4-10,15-17H,11-14H2,1-3H3
InChIKeyVNCLUVNZCVVPQL-UHFFFAOYSA-N
XLogP4.10
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole (CID 27532579) is 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole is COc1cc(-c2noc(C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)ccc1OC(C)C.
What is the InChIKey of 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The InChIKey is VNCLUVNZCVVPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-16(2)30-20-10-9-18(15-21(20)29-3)22-24-23(31-25-22)17-11-13-26(14-12-17)32(27,28)19-7-5-4-6-8-19/h4-10,15-17H,11-14H2,1-3H3.
What are the key properties of 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole has a molecular weight of 457.55 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 27532579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).