ethyl 4-[3-[3-(2-ethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate

C23H43N5O5S — CID 24789967

IUPACethyl 4-[3-[3-(2-ethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3CC)C2)CC1
InChIInChI=1S/C23H43N5O5S/c1-3-21-10-5-6-12-25(21)13-8-11-24-22(29)20-9-7-14-28(19-20)34(31,32)27-17-15-26(16-18-27)23(30)33-4-2/h20-21H,3-19H2,1-2H3,(H,24,29)
InChIKeyYJWUPMHTSORPAR-UHFFFAOYSA-N
MW501.69 g/mol
LogP1.49
Rot. Bonds9

About ethyl 4-[3-[3-(2-ethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate

ethyl 4-[3-[3-(2-ethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 24789967) has the molecular formula C23H43N5O5S and a molecular weight of 501.69 g/mol. Its IUPAC name is ethyl 4-[3-[3-(2-ethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(2-ethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
PubChem CID24789967
Molecular FormulaC23H43N5O5S
Molecular Weight501.69 g/mol
Exact Mass501.30
IUPAC Nameethyl 4-[3-[3-(2-ethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3CC)C2)CC1
InChIInChI=1S/C23H43N5O5S/c1-3-21-10-5-6-12-25(21)13-8-11-24-22(29)20-9-7-14-28(19-20)34(31,32)27-17-15-26(16-18-27)23(30)33-4-2/h20-21H,3-19H2,1-2H3,(H,24,29)
InChIKeyYJWUPMHTSORPAR-UHFFFAOYSA-N
XLogP1.49
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 51.49
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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Related Compounds

CID 5099315
CID 5099315
CID 3244692
CID 3244692
CID 24789968
CID 24789968
CID 3320932
CID 3320932
CID 22552992
CID 22552992
CID 24789961
CID 24789961
CID 24789962
CID 24789962
CID 3563959
CID 3563959
CID 3654840
CID 3654840
CID 4298614
CID 4298614
CID 4531200
CID 4531200
CID 5107017
CID 5107017

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-(2-ethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[3-(2-ethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate (CID 24789967) is ethyl 4-[3-[3-(2-ethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[3-(2-ethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[3-(2-ethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3CC)C2)CC1.
What is the InChIKey of ethyl 4-[3-[3-(2-ethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The InChIKey is YJWUPMHTSORPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O5S/c1-3-21-10-5-6-12-25(21)13-8-11-24-22(29)20-9-7-14-28(19-20)34(31,32)27-17-15-26(16-18-27)23(30)33-4-2/h20-21H,3-19H2,1-2H3,(H,24,29).
What are the key properties of ethyl 4-[3-[3-(2-ethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[3-[3-(2-ethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 501.69 g/mol, XLogP of 1.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(2-ethylpiperidin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 24789967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).