ethyl 4-(5-piperidin-1-ylsulfonylpentanoyl)piperazine-1-carboxylate

C17H31N3O5S — CID 110299814

IUPACethyl 4-(5-piperidin-1-ylsulfonylpentanoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCCS(=O)(=O)N2CCCCC2)CC1
InChIInChI=1S/C17H31N3O5S/c1-2-25-17(22)19-13-11-18(12-14-19)16(21)8-4-7-15-26(23,24)20-9-5-3-6-10-20/h2-15H2,1H3
InChIKeyKABQBGFCNOKBPB-UHFFFAOYSA-N
MW389.52 g/mol
LogP1.27
Rot. Bonds7

About ethyl 4-(5-piperidin-1-ylsulfonylpentanoyl)piperazine-1-carboxylate

ethyl 4-(5-piperidin-1-ylsulfonylpentanoyl)piperazine-1-carboxylate (PubChem CID 110299814) has the molecular formula C17H31N3O5S and a molecular weight of 389.52 g/mol. Its IUPAC name is ethyl 4-(5-piperidin-1-ylsulfonylpentanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-piperidin-1-ylsulfonylpentanoyl)piperazine-1-carboxylate
PubChem CID110299814
Molecular FormulaC17H31N3O5S
Molecular Weight389.52 g/mol
Exact Mass389.20
IUPAC Nameethyl 4-(5-piperidin-1-ylsulfonylpentanoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCCS(=O)(=O)N2CCCCC2)CC1
InChIInChI=1S/C17H31N3O5S/c1-2-25-17(22)19-13-11-18(12-14-19)16(21)8-4-7-15-26(23,24)20-9-5-3-6-10-20/h2-15H2,1H3
InChIKeyKABQBGFCNOKBPB-UHFFFAOYSA-N
XLogP1.27
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-piperidin-1-ylsulfonylpentanoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(5-piperidin-1-ylsulfonylpentanoyl)piperazine-1-carboxylate (CID 110299814) is ethyl 4-(5-piperidin-1-ylsulfonylpentanoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-piperidin-1-ylsulfonylpentanoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(5-piperidin-1-ylsulfonylpentanoyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCCCS(=O)(=O)N2CCCCC2)CC1.
What is the InChIKey of ethyl 4-(5-piperidin-1-ylsulfonylpentanoyl)piperazine-1-carboxylate?
The InChIKey is KABQBGFCNOKBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O5S/c1-2-25-17(22)19-13-11-18(12-14-19)16(21)8-4-7-15-26(23,24)20-9-5-3-6-10-20/h2-15H2,1H3.
What are the key properties of ethyl 4-(5-piperidin-1-ylsulfonylpentanoyl)piperazine-1-carboxylate?
ethyl 4-(5-piperidin-1-ylsulfonylpentanoyl)piperazine-1-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-piperidin-1-ylsulfonylpentanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 110299814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).