N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-methylsulfonylpiperidine-4-carboxamide

C14H26N4O3S — CID 90567586

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCC2CN3CCN2CC3)CC1
InChIInChI=1S/C14H26N4O3S/c1-22(20,21)18-4-2-12(3-5-18)14(19)15-10-13-11-16-6-8-17(13)9-7-16/h12-13H,2-11H2,1H3,(H,15,19)
InChIKeyXZJGXLLNNXYNGB-UHFFFAOYSA-N
MW330.45 g/mol
LogP-1.23
Rot. Bonds4

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-methylsulfonylpiperidine-4-carboxamide

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 90567586) has the molecular formula C14H26N4O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID90567586
Molecular FormulaC14H26N4O3S
Molecular Weight330.45 g/mol
Exact Mass330.17
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCC2CN3CCN2CC3)CC1
InChIInChI=1S/C14H26N4O3S/c1-22(20,21)18-4-2-12(3-5-18)14(19)15-10-13-11-16-6-8-17(13)9-7-16/h12-13H,2-11H2,1H3,(H,15,19)
InChIKeyXZJGXLLNNXYNGB-UHFFFAOYSA-N
XLogP-1.23
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-methylpiperidin-1-yl)ethyl]-1-(piperidin-1-ylsulfonyl)piperidine-4-carboxamide
CID 3238739
N-[1-(2-methylpropanoyl)piperidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 32583942
1-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)piperidine-4-carboxamide
CID 120812943
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 3525806
N-[3-(4-Ethylpiperazin-1-YL)propyl]-1-(piperidine-1-sulfonyl)piperidine-4-carboxamide
CID 4148490
1-Methanesulfonyl-N-[3-(4-propylpiperazin-1-YL)propyl]piperidine-4-carboxamide
CID 4463630
N-(1-methylpiperidin-4-yl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 19582854
1-acetyl-N-(1-methylsulfonylpiperidin-4-yl)piperidine-4-carboxamide
CID 45808858
(1-Methylsulfonylpiperidin-4-yl)-piperazin-1-ylmethanone
CID 28709357
tris(2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one);bis(2-methyl-N-(1-methylpiperidin-4-yl)propanamide);2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one;1-(2-methylpropyl)-4-methylsulfonylpiperazine;1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 157459901
4-(4-Methylpiperazine-1-carbonyl)piperidine-1-sulfonamide;(4-methylpiperazin-1-yl)-piperidin-4-ylmethanone;hydrochloride
CID 160696762
[1-[(1-Methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone
CID 170084146

Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-methylsulfonylpiperidine-4-carboxamide (CID 90567586) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCC2CN3CCN2CC3)CC1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is XZJGXLLNNXYNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O3S/c1-22(20,21)18-4-2-12(3-5-18)14(19)15-10-13-11-16-6-8-17(13)9-7-16/h12-13H,2-11H2,1H3,(H,15,19).
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-methylsulfonylpiperidine-4-carboxamide?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 330.45 g/mol, XLogP of -1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 90567586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).