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

C22H23FN4O4S — CID 2051030

IUPAC4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(F)cc4)o3)cc2)C1
InChIInChI=1S/C22H23FN4O4S/c1-14-11-15(2)13-27(12-14)32(29,30)19-9-5-16(6-10-19)20(28)24-22-26-25-21(31-22)17-3-7-18(23)8-4-17/h3-10,14-15H,11-13H2,1-2H3,(H,24,26,28)/t14-,15+
InChIKeyBDAMVSRRCJKIGV-GASCZTMLSA-N
MW458.52 g/mol
LogP3.79
Rot. Bonds5

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

4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 2051030) has the molecular formula C22H23FN4O4S and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID2051030
Molecular FormulaC22H23FN4O4S
Molecular Weight458.52 g/mol
Exact Mass458.14
IUPAC Name4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(F)cc4)o3)cc2)C1
InChIInChI=1S/C22H23FN4O4S/c1-14-11-15(2)13-27(12-14)32(29,30)19-9-5-16(6-10-19)20(28)24-22-26-25-21(31-22)17-3-7-18(23)8-4-17/h3-10,14-15H,11-13H2,1-2H3,(H,24,26,28)/t14-,15+
InChIKeyBDAMVSRRCJKIGV-GASCZTMLSA-N
XLogP3.79
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 2051030) is 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-fluorophenyl)-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-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(F)cc4)o3)cc2)C1.
What is the InChIKey of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is BDAMVSRRCJKIGV-GASCZTMLSA-N. The full InChI is InChI=1S/C22H23FN4O4S/c1-14-11-15(2)13-27(12-14)32(29,30)19-9-5-16(6-10-19)20(28)24-22-26-25-21(31-22)17-3-7-18(23)8-4-17/h3-10,14-15H,11-13H2,1-2H3,(H,24,26,28)/t14-,15+.
What are the key properties of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide?
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 458.52 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 2051030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).