2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide

C12H19N3O2S — CID 65321100

IUPAC2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide
SMILESNC(=S)CNC(=O)C(=O)N1CCCC2CCCC21
InChIInChI=1S/C12H19N3O2S/c13-10(18)7-14-11(16)12(17)15-6-2-4-8-3-1-5-9(8)15/h8-9H,1-7H2,(H2,13,18)(H,14,16)
InChIKeyWCHGGKXHCNWDPE-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.18
Rot. Bonds2

About 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide (PubChem CID 65321100) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide
PubChem CID65321100
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide
SMILESNC(=S)CNC(=O)C(=O)N1CCCC2CCCC21
InChIInChI=1S/C12H19N3O2S/c13-10(18)7-14-11(16)12(17)15-6-2-4-8-3-1-5-9(8)15/h8-9H,1-7H2,(H2,13,18)(H,14,16)
InChIKeyWCHGGKXHCNWDPE-UHFFFAOYSA-N
XLogP0.18
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide with MolForge

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Related Compounds

N-(2-amino-2-sulfanylideneethyl)-2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoacetamide
CID 61407405
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one
CID 130943720
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide
CID 102726414
cyclobutyl-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 110871989
1-(2-cyclobutylpyrrolidin-1-yl)-2-(cyclopropylmethylamino)ethanone
CID 119765732
2-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)acetyl]amino]acetic acid
CID 65320370
(2R)-2-cyclobutyl-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-1-carboxamide
CID 97310729
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 115695145
N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide
CID 55218156
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylbutan-1-one
CID 79810919
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide?
The IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide (CID 65321100) is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide.
What is the SMILES notation for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide?
The canonical SMILES for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide is NC(=S)CNC(=O)C(=O)N1CCCC2CCCC21.
What is the InChIKey of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide?
The InChIKey is WCHGGKXHCNWDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c13-10(18)7-14-11(16)12(17)15-6-2-4-8-3-1-5-9(8)15/h8-9H,1-7H2,(H2,13,18)(H,14,16).
What are the key properties of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide?
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide has a molecular weight of 269.37 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide is sourced from PubChem (CID 65321100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).