N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide

C21H40N4O3S — CID 3236692

IUPACN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESCC1CC(C)CN(CCCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)C1
InChIInChI=1S/C21H40N4O3S/c1-18-15-19(2)17-23(16-18)10-6-9-22-21(26)20-7-13-25(14-8-20)29(27,28)24-11-4-3-5-12-24/h18-20H,3-17H2,1-2H3,(H,22,26)
InChIKeyHROCBIHWAKTJDV-UHFFFAOYSA-N
MW428.64 g/mol
LogP1.91
Rot. Bonds7

About N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide (PubChem CID 3236692) has the molecular formula C21H40N4O3S and a molecular weight of 428.64 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
PubChem CID3236692
Molecular FormulaC21H40N4O3S
Molecular Weight428.64 g/mol
Exact Mass428.28
IUPAC NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESCC1CC(C)CN(CCCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)C1
InChIInChI=1S/C21H40N4O3S/c1-18-15-19(2)17-23(16-18)10-6-9-22-21(26)20-7-13-25(14-8-20)29(27,28)24-11-4-3-5-12-24/h18-20H,3-17H2,1-2H3,(H,22,26)
InChIKeyHROCBIHWAKTJDV-UHFFFAOYSA-N
XLogP1.91
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 51.91
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 N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide (CID 3236692) is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide is CC1CC(C)CN(CCCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)C1.
What is the InChIKey of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is HROCBIHWAKTJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3S/c1-18-15-19(2)17-23(16-18)10-6-9-22-21(26)20-7-13-25(14-8-20)29(27,28)24-11-4-3-5-12-24/h18-20H,3-17H2,1-2H3,(H,22,26).
What are the key properties of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 428.64 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3236692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).