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

C26H25ClN4O6S — CID 162328441

IUPAC4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(Oc1cccnc1)N1CCC(c2nnc(-c3cccc(Cl)c3)o2)CC1
InChIInChI=1S/C19H17ClN4O3.C7H8O3S/c20-15-4-1-3-14(11-15)18-23-22-17(27-18)13-6-9-24(10-7-13)19(25)26-16-5-2-8-21-12-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,8,11-13H,6-7,9-10H2;2-5H,1H3,(H,8,9,10)
InChIKeyUSDCMUQNYNMJRL-UHFFFAOYSA-N
MW557.03 g/mol
LogP5.41
Rot. Bonds4

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

4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (PubChem CID 162328441) has the molecular formula C26H25ClN4O6S and a molecular weight of 557.03 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
PubChem CID162328441
Molecular FormulaC26H25ClN4O6S
Molecular Weight557.03 g/mol
Exact Mass556.12
IUPAC Name4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(Oc1cccnc1)N1CCC(c2nnc(-c3cccc(Cl)c3)o2)CC1
InChIInChI=1S/C19H17ClN4O3.C7H8O3S/c20-15-4-1-3-14(11-15)18-23-22-17(27-18)13-6-9-24(10-7-13)19(25)26-16-5-2-8-21-12-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,8,11-13H,6-7,9-10H2;2-5H,1H3,(H,8,9,10)
InChIKeyUSDCMUQNYNMJRL-UHFFFAOYSA-N
XLogP5.41
TPSA135.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.03
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (CID 162328441) is 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)O)cc1.O=C(Oc1cccnc1)N1CCC(c2nnc(-c3cccc(Cl)c3)o2)CC1.
What is the InChIKey of 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is USDCMUQNYNMJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3.C7H8O3S/c20-15-4-1-3-14(11-15)18-23-22-17(27-18)13-6-9-24(10-7-13)19(25)26-16-5-2-8-21-12-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,8,11-13H,6-7,9-10H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
4-methylbenzenesulfonic acid;pyridin-3-yl 4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 557.03 g/mol, XLogP of 5.41, 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-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162328441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).