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

C21H39N5O5S — CID 24789962

IUPACethyl 4-[3-(3-piperidin-1-ylpropylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3)C2)CC1
InChIInChI=1S/C21H39N5O5S/c1-2-31-21(28)24-14-16-25(17-15-24)32(29,30)26-13-6-8-19(18-26)20(27)22-9-7-12-23-10-4-3-5-11-23/h19H,2-18H2,1H3,(H,22,27)
InChIKeyAOHFYURJTAPOAO-UHFFFAOYSA-N
MW473.64 g/mol
LogP0.71
Rot. Bonds8

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

ethyl 4-[3-(3-piperidin-1-ylpropylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 24789962) has the molecular formula C21H39N5O5S and a molecular weight of 473.64 g/mol. Its IUPAC name is ethyl 4-[3-(3-piperidin-1-ylpropylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-piperidin-1-ylpropylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
PubChem CID24789962
Molecular FormulaC21H39N5O5S
Molecular Weight473.64 g/mol
Exact Mass473.27
IUPAC Nameethyl 4-[3-(3-piperidin-1-ylpropylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3)C2)CC1
InChIInChI=1S/C21H39N5O5S/c1-2-31-21(28)24-14-16-25(17-15-24)32(29,30)26-13-6-8-19(18-26)20(27)22-9-7-12-23-10-4-3-5-11-23/h19H,2-18H2,1H3,(H,22,27)
InChIKeyAOHFYURJTAPOAO-UHFFFAOYSA-N
XLogP0.71
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 50.71
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-piperidin-1-ylpropylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3-piperidin-1-ylpropylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate (CID 24789962) is ethyl 4-[3-(3-piperidin-1-ylpropylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-piperidin-1-ylpropylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-piperidin-1-ylpropylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3)C2)CC1.
What is the InChIKey of ethyl 4-[3-(3-piperidin-1-ylpropylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The InChIKey is AOHFYURJTAPOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O5S/c1-2-31-21(28)24-14-16-25(17-15-24)32(29,30)26-13-6-8-19(18-26)20(27)22-9-7-12-23-10-4-3-5-11-23/h19H,2-18H2,1H3,(H,22,27).
What are the key properties of ethyl 4-[3-(3-piperidin-1-ylpropylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[3-(3-piperidin-1-ylpropylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 473.64 g/mol, XLogP of 0.71, 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-piperidin-1-ylpropylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 24789962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).