ethane;1-[2-(1-sulfanylpiperidine-4-carbonyl)-2-azabicyclo[2.2.2]octan-6-yl]ethanone

C19H36N2O2S — CID 168881833

IUPACethane;1-[2-(1-sulfanylpiperidine-4-carbonyl)-2-azabicyclo[2.2.2]octan-6-yl]ethanone
SMILESCC.CC.CC(=O)C1CC2CCC1N(C(=O)C1CCN(S)CC1)C2
InChIInChI=1S/C15H24N2O2S.2C2H6/c1-10(18)13-8-11-2-3-14(13)17(9-11)15(19)12-4-6-16(20)7-5-12;2*1-2/h11-14,20H,2-9H2,1H3;2*1-2H3
InChIKeyMIGKPYVBBORWGZ-UHFFFAOYSA-N
MW356.58 g/mol
LogP3.81
Rot. Bonds2

About ethane;1-[2-(1-sulfanylpiperidine-4-carbonyl)-2-azabicyclo[2.2.2]octan-6-yl]ethanone

ethane;1-[2-(1-sulfanylpiperidine-4-carbonyl)-2-azabicyclo[2.2.2]octan-6-yl]ethanone (PubChem CID 168881833) has the molecular formula C19H36N2O2S and a molecular weight of 356.58 g/mol. Its IUPAC name is ethane;1-[2-(1-sulfanylpiperidine-4-carbonyl)-2-azabicyclo[2.2.2]octan-6-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[2-(1-sulfanylpiperidine-4-carbonyl)-2-azabicyclo[2.2.2]octan-6-yl]ethanone
PubChem CID168881833
Molecular FormulaC19H36N2O2S
Molecular Weight356.58 g/mol
Exact Mass356.25
IUPAC Nameethane;1-[2-(1-sulfanylpiperidine-4-carbonyl)-2-azabicyclo[2.2.2]octan-6-yl]ethanone
SMILESCC.CC.CC(=O)C1CC2CCC1N(C(=O)C1CCN(S)CC1)C2
InChIInChI=1S/C15H24N2O2S.2C2H6/c1-10(18)13-8-11-2-3-14(13)17(9-11)15(19)12-4-6-16(20)7-5-12;2*1-2/h11-14,20H,2-9H2,1H3;2*1-2H3
InChIKeyMIGKPYVBBORWGZ-UHFFFAOYSA-N
XLogP3.81
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1-sulfanylpiperidine-4-carbonyl)-2-azabicyclo[2.2.2]octan-6-yl]ethanone
CID 168881834
(1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid
CID 178194571
2-azabicyclo[2.2.1]heptan-2-yl-(1-propan-2-ylpiperidin-4-yl)methanone
CID 89459187
2-O-tert-butyl 6-O-methyl (1S,4R,6S)-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate
CID 71607307
N-methyl-1-sulfanylpiperidine-4-carboxamide
CID 88912319
2-azabicyclo[2.2.1]heptan-2-yl(cyclobutyl)methanone
CID 130708819
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-piperidin-4-ylmethanone
CID 129375092
tert-butyl (1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 118876806
(3-aminocyclopentyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 66009836
[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-cyclopropylmethanone
CID 58488078
1-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]ethanone
CID 129355291
2-(3,5-dimethylthiophene-2-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
CID 136556436

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-(1-sulfanylpiperidine-4-carbonyl)-2-azabicyclo[2.2.2]octan-6-yl]ethanone?
The IUPAC name of ethane;1-[2-(1-sulfanylpiperidine-4-carbonyl)-2-azabicyclo[2.2.2]octan-6-yl]ethanone (CID 168881833) is ethane;1-[2-(1-sulfanylpiperidine-4-carbonyl)-2-azabicyclo[2.2.2]octan-6-yl]ethanone.
What is the SMILES notation for ethane;1-[2-(1-sulfanylpiperidine-4-carbonyl)-2-azabicyclo[2.2.2]octan-6-yl]ethanone?
The canonical SMILES for ethane;1-[2-(1-sulfanylpiperidine-4-carbonyl)-2-azabicyclo[2.2.2]octan-6-yl]ethanone is CC.CC.CC(=O)C1CC2CCC1N(C(=O)C1CCN(S)CC1)C2.
What is the InChIKey of ethane;1-[2-(1-sulfanylpiperidine-4-carbonyl)-2-azabicyclo[2.2.2]octan-6-yl]ethanone?
The InChIKey is MIGKPYVBBORWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S.2C2H6/c1-10(18)13-8-11-2-3-14(13)17(9-11)15(19)12-4-6-16(20)7-5-12;2*1-2/h11-14,20H,2-9H2,1H3;2*1-2H3.
What are the key properties of ethane;1-[2-(1-sulfanylpiperidine-4-carbonyl)-2-azabicyclo[2.2.2]octan-6-yl]ethanone?
ethane;1-[2-(1-sulfanylpiperidine-4-carbonyl)-2-azabicyclo[2.2.2]octan-6-yl]ethanone has a molecular weight of 356.58 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-(1-sulfanylpiperidine-4-carbonyl)-2-azabicyclo[2.2.2]octan-6-yl]ethanone is sourced from PubChem (CID 168881833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).