ethyl 4-[3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate

C22H41N5O5S — CID 24789961

IUPACethyl 4-[3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCC(C)CC3)C2)CC1
InChIInChI=1S/C22H41N5O5S/c1-3-32-22(29)25-14-16-26(17-15-25)33(30,31)27-11-4-6-20(18-27)21(28)23-9-5-10-24-12-7-19(2)8-13-24/h19-20H,3-18H2,1-2H3,(H,23,28)
InChIKeyGJYJGGYFODJYKF-UHFFFAOYSA-N
MW487.67 g/mol
LogP0.96
Rot. Bonds8

About ethyl 4-[3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate

ethyl 4-[3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 24789961) has the molecular formula C22H41N5O5S and a molecular weight of 487.67 g/mol. Its IUPAC name is ethyl 4-[3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
PubChem CID24789961
Molecular FormulaC22H41N5O5S
Molecular Weight487.67 g/mol
Exact Mass487.28
IUPAC Nameethyl 4-[3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCC(C)CC3)C2)CC1
InChIInChI=1S/C22H41N5O5S/c1-3-32-22(29)25-14-16-26(17-15-25)33(30,31)27-11-4-6-20(18-27)21(28)23-9-5-10-24-12-7-19(2)8-13-24/h19-20H,3-18H2,1-2H3,(H,23,28)
InChIKeyGJYJGGYFODJYKF-UHFFFAOYSA-N
XLogP0.96
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate (CID 24789961) is ethyl 4-[3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCC(C)CC3)C2)CC1.
What is the InChIKey of ethyl 4-[3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The InChIKey is GJYJGGYFODJYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O5S/c1-3-32-22(29)25-14-16-26(17-15-25)33(30,31)27-11-4-6-20(18-27)21(28)23-9-5-10-24-12-7-19(2)8-13-24/h19-20H,3-18H2,1-2H3,(H,23,28).
What are the key properties of ethyl 4-[3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 487.67 g/mol, XLogP of 0.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 24789961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).