4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide

C23H26N4O5S — CID 27602480

IUPAC4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)cc3)o2)cc1
InChIInChI=1S/C23H26N4O5S/c1-15-12-16(2)14-27(13-15)33(29,30)20-10-6-17(7-11-20)21(28)24-23-26-25-22(32-23)18-4-8-19(31-3)9-5-18/h4-11,15-16H,12-14H2,1-3H3,(H,24,26,28)/t15-,16+
InChIKeyNZVRVVPCUYNWPJ-IYBDPMFKSA-N
MW470.55 g/mol
LogP3.66
Rot. Bonds6

About 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide

4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 27602480) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID27602480
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)cc3)o2)cc1
InChIInChI=1S/C23H26N4O5S/c1-15-12-16(2)14-27(13-15)33(29,30)20-10-6-17(7-11-20)21(28)24-23-26-25-22(32-23)18-4-8-19(31-3)9-5-18/h4-11,15-16H,12-14H2,1-3H3,(H,24,26,28)/t15-,16+
InChIKeyNZVRVVPCUYNWPJ-IYBDPMFKSA-N
XLogP3.66
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 27602480) is 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide is COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)cc3)o2)cc1.
What is the InChIKey of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is NZVRVVPCUYNWPJ-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-15-12-16(2)14-27(13-15)33(29,30)20-10-6-17(7-11-20)21(28)24-23-26-25-22(32-23)18-4-8-19(31-3)9-5-18/h4-11,15-16H,12-14H2,1-3H3,(H,24,26,28)/t15-,16+.
What are the key properties of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 470.55 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 27602480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).