4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate

C26H24F2N4O6S — CID 162311499

IUPAC4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(Oc1cccnc1)N1CCC(c2nnc(-c3ccc(F)cc3F)o2)CC1
InChIInChI=1S/C19H16F2N4O3.C7H8O3S/c20-13-3-4-15(16(21)10-13)18-24-23-17(28-18)12-5-8-25(9-6-12)19(26)27-14-2-1-7-22-11-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,7,10-12H,5-6,8-9H2;2-5H,1H3,(H,8,9,10)
InChIKeyZNVWHRZGSNWUJV-UHFFFAOYSA-N
MW558.56 g/mol
LogP5.03
Rot. Bonds4

About 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate

4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (PubChem CID 162311499) has the molecular formula C26H24F2N4O6S and a molecular weight of 558.56 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
PubChem CID162311499
Molecular FormulaC26H24F2N4O6S
Molecular Weight558.56 g/mol
Exact Mass558.14
IUPAC Name4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(Oc1cccnc1)N1CCC(c2nnc(-c3ccc(F)cc3F)o2)CC1
InChIInChI=1S/C19H16F2N4O3.C7H8O3S/c20-13-3-4-15(16(21)10-13)18-24-23-17(28-18)12-5-8-25(9-6-12)19(26)27-14-2-1-7-22-11-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,7,10-12H,5-6,8-9H2;2-5H,1H3,(H,8,9,10)
InChIKeyZNVWHRZGSNWUJV-UHFFFAOYSA-N
XLogP5.03
TPSA135.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (CID 162311499) is 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)O)cc1.O=C(Oc1cccnc1)N1CCC(c2nnc(-c3ccc(F)cc3F)o2)CC1.
What is the InChIKey of 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is ZNVWHRZGSNWUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O3.C7H8O3S/c20-13-3-4-15(16(21)10-13)18-24-23-17(28-18)12-5-8-25(9-6-12)19(26)27-14-2-1-7-22-11-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,7,10-12H,5-6,8-9H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 558.56 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162311499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).