ethyl 4-[3-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate

C23H43N5O5S — CID 24789968

IUPACethyl 4-[3-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CC(C)CC(C)C3)C2)CC1
InChIInChI=1S/C23H43N5O5S/c1-4-33-23(30)26-11-13-27(14-12-26)34(31,32)28-10-5-7-21(18-28)22(29)24-8-6-9-25-16-19(2)15-20(3)17-25/h19-21H,4-18H2,1-3H3,(H,24,29)
InChIKeyPEAMAQLEQQSOSW-UHFFFAOYSA-N
MW501.69 g/mol
LogP1.20
Rot. Bonds8

About ethyl 4-[3-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate

ethyl 4-[3-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 24789968) has the molecular formula C23H43N5O5S and a molecular weight of 501.69 g/mol. Its IUPAC name is ethyl 4-[3-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
PubChem CID24789968
Molecular FormulaC23H43N5O5S
Molecular Weight501.69 g/mol
Exact Mass501.30
IUPAC Nameethyl 4-[3-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CC(C)CC(C)C3)C2)CC1
InChIInChI=1S/C23H43N5O5S/c1-4-33-23(30)26-11-13-27(14-12-26)34(31,32)28-10-5-7-21(18-28)22(29)24-8-6-9-25-16-19(2)15-20(3)17-25/h19-21H,4-18H2,1-3H3,(H,24,29)
InChIKeyPEAMAQLEQQSOSW-UHFFFAOYSA-N
XLogP1.20
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 51.20
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-(3,5-dimethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate (CID 24789968) is ethyl 4-[3-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CC(C)CC(C)C3)C2)CC1.
What is the InChIKey of ethyl 4-[3-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The InChIKey is PEAMAQLEQQSOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O5S/c1-4-33-23(30)26-11-13-27(14-12-26)34(31,32)28-10-5-7-21(18-28)22(29)24-8-6-9-25-16-19(2)15-20(3)17-25/h19-21H,4-18H2,1-3H3,(H,24,29).
What are the key properties of ethyl 4-[3-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[3-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 501.69 g/mol, XLogP of 1.20, 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-(3,5-dimethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 24789968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).