4-[4-[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine;oxalic acid

C23H33N5O7S2 — CID 648251

IUPAC4-[4-[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine;oxalic acid
SMILESCCn1c(SCCN2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H31N5O3S2.C2H2O4/c1-2-26-20(22-23-21(26)30-17-14-24-10-4-3-5-11-24)18-6-8-19(9-7-18)31(27,28)25-12-15-29-16-13-25;3-1(4)2(5)6/h6-9H,2-5,10-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyROPFEMLYMGVQRN-UHFFFAOYSA-N
MW555.68 g/mol
LogP1.72
Rot. Bonds8

About 4-[4-[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine;oxalic acid

4-[4-[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine;oxalic acid (PubChem CID 648251) has the molecular formula C23H33N5O7S2 and a molecular weight of 555.68 g/mol. Its IUPAC name is 4-[4-[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine;oxalic acid.

Molecular Properties

Compound Name4-[4-[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine;oxalic acid
PubChem CID648251
Molecular FormulaC23H33N5O7S2
Molecular Weight555.68 g/mol
Exact Mass555.18
IUPAC Name4-[4-[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine;oxalic acid
SMILESCCn1c(SCCN2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H31N5O3S2.C2H2O4/c1-2-26-20(22-23-21(26)30-17-14-24-10-4-3-5-11-24)18-6-8-19(9-7-18)31(27,28)25-12-15-29-16-13-25;3-1(4)2(5)6/h6-9H,2-5,10-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyROPFEMLYMGVQRN-UHFFFAOYSA-N
XLogP1.72
TPSA155.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine;oxalic acid?
The IUPAC name of 4-[4-[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine;oxalic acid (CID 648251) is 4-[4-[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine;oxalic acid.
What is the SMILES notation for 4-[4-[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine;oxalic acid?
The canonical SMILES for 4-[4-[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine;oxalic acid is CCn1c(SCCN2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[4-[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine;oxalic acid?
The InChIKey is ROPFEMLYMGVQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S2.C2H2O4/c1-2-26-20(22-23-21(26)30-17-14-24-10-4-3-5-11-24)18-6-8-19(9-7-18)31(27,28)25-12-15-29-16-13-25;3-1(4)2(5)6/h6-9H,2-5,10-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-[4-[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine;oxalic acid?
4-[4-[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine;oxalic acid has a molecular weight of 555.68 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine;oxalic acid is sourced from PubChem (CID 648251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).