1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide

C20H38N4O3S — CID 4287697

IUPAC1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
SMILESCC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCC3)C2)C1
InChIInChI=1S/C20H38N4O3S/c1-17-13-18(2)15-24(14-17)28(26,27)23-12-5-7-19(16-23)20(25)21-8-6-11-22-9-3-4-10-22/h17-19H,3-16H2,1-2H3,(H,21,25)
InChIKeyAUHAVOPMYJBVFF-UHFFFAOYSA-N
MW414.62 g/mol
LogP1.52
Rot. Bonds7

About 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide

1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide (PubChem CID 4287697) has the molecular formula C20H38N4O3S and a molecular weight of 414.62 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
PubChem CID4287697
Molecular FormulaC20H38N4O3S
Molecular Weight414.62 g/mol
Exact Mass414.27
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
SMILESCC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCC3)C2)C1
InChIInChI=1S/C20H38N4O3S/c1-17-13-18(2)15-24(14-17)28(26,27)23-12-5-7-19(16-23)20(25)21-8-6-11-22-9-3-4-10-22/h17-19H,3-16H2,1-2H3,(H,21,25)
InChIKeyAUHAVOPMYJBVFF-UHFFFAOYSA-N
XLogP1.52
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide (CID 4287697) is 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide is CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCC3)C2)C1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide?
The InChIKey is AUHAVOPMYJBVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O3S/c1-17-13-18(2)15-24(14-17)28(26,27)23-12-5-7-19(16-23)20(25)21-8-6-11-22-9-3-4-10-22/h17-19H,3-16H2,1-2H3,(H,21,25).
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide?
1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide has a molecular weight of 414.62 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 4287697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).