N-[3-(azepan-1-yl)propyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide

C22H42N4O3S — CID 3686338

IUPACN-[3-(azepan-1-yl)propyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
SMILESCC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCCC3)C2)C1
InChIInChI=1S/C22H42N4O3S/c1-19-15-20(2)17-26(16-19)30(28,29)25-14-7-9-21(18-25)22(27)23-10-8-13-24-11-5-3-4-6-12-24/h19-21H,3-18H2,1-2H3,(H,23,27)
InChIKeyXDSCNYQBLDWUDU-UHFFFAOYSA-N
MW442.67 g/mol
LogP2.30
Rot. Bonds7

About N-[3-(azepan-1-yl)propyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide

N-[3-(azepan-1-yl)propyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 3686338) has the molecular formula C22H42N4O3S and a molecular weight of 442.67 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
PubChem CID3686338
Molecular FormulaC22H42N4O3S
Molecular Weight442.67 g/mol
Exact Mass442.30
IUPAC NameN-[3-(azepan-1-yl)propyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
SMILESCC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCCC3)C2)C1
InChIInChI=1S/C22H42N4O3S/c1-19-15-20(2)17-26(16-19)30(28,29)25-14-7-9-21(18-25)22(27)23-10-8-13-24-11-5-3-4-6-12-24/h19-21H,3-18H2,1-2H3,(H,23,27)
InChIKeyXDSCNYQBLDWUDU-UHFFFAOYSA-N
XLogP2.30
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.67
LogP ≤ 52.30
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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Related Compounds

1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-ethylpiperidin-1-yl)propyl]piperidine-3-carboxamide
CID 5099315
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 4185001
N-cyclohexyl-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 3317219
1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
CID 3320932
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 22552992
1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 3485693
1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 3563959
1-(Azepane-1-sulfonyl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 3589350
1-(azepan-1-ylsulfonyl)-N-butan-2-ylpiperidine-3-carboxamide
CID 4050568
N-cycloheptyl-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 4061982
N-butan-2-yl-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 4072547
N-butyl-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 4075862

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide (CID 3686338) is N-[3-(azepan-1-yl)propyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide is CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCCC3)C2)C1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is XDSCNYQBLDWUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O3S/c1-19-15-20(2)17-26(16-19)30(28,29)25-14-7-9-21(18-25)22(27)23-10-8-13-24-11-5-3-4-6-12-24/h19-21H,3-18H2,1-2H3,(H,23,27).
What are the key properties of N-[3-(azepan-1-yl)propyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide?
N-[3-(azepan-1-yl)propyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 442.67 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3686338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).