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

C14H25N3OS — CID 65320420

IUPAC2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide
SMILESCN(CCC(N)=S)C(=O)CN1CCCC2CCCC21
InChIInChI=1S/C14H25N3OS/c1-16(9-7-13(15)19)14(18)10-17-8-3-5-11-4-2-6-12(11)17/h11-12H,2-10H2,1H3,(H2,15,19)
InChIKeyJSQBODQPGMFQMX-UHFFFAOYSA-N
MW283.44 g/mol
LogP1.39
Rot. Bonds5

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

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide (PubChem CID 65320420) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide
PubChem CID65320420
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide
SMILESCN(CCC(N)=S)C(=O)CN1CCCC2CCCC21
InChIInChI=1S/C14H25N3OS/c1-16(9-7-13(15)19)14(18)10-17-8-3-5-11-4-2-6-12(11)17/h11-12H,2-10H2,1H3,(H2,15,19)
InChIKeyJSQBODQPGMFQMX-UHFFFAOYSA-N
XLogP1.39
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-2-(2,3-dimethylpiperidin-1-yl)-N-methylacetamide
CID 62123382
N-(3-amino-3-sulfanylidenepropyl)-2-(2-ethylpiperidin-1-yl)-N-methylacetamide
CID 43290617
N-(3-amino-3-sulfanylidenepropyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylacetamide
CID 62469340
2-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide
CID 43290388
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]acetamide
CID 62545536
N-(3-amino-3-sulfanylidenepropyl)-2-(4-ethylpiperazin-1-yl)-N-methylacetamide
CID 43290470
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-cyclopentylethanone
CID 104750870
2-(2-cyclopropylpyrrolidin-1-yl)acetamide
CID 126996638
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(4-propylpiperazin-1-yl)acetamide
CID 43290460
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-[methyl-(1-methylpiperidin-4-yl)amino]propanamide
CID 43290375
2-(2-cyclohexylpiperidin-1-yl)acetamide
CID 67699476
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
CID 43409735

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide?
The IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide (CID 65320420) is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide.
What is the SMILES notation for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide?
The canonical SMILES for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide is CN(CCC(N)=S)C(=O)CN1CCCC2CCCC21.
What is the InChIKey of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide?
The InChIKey is JSQBODQPGMFQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-16(9-7-13(15)19)14(18)10-17-8-3-5-11-4-2-6-12(11)17/h11-12H,2-10H2,1H3,(H2,15,19).
What are the key properties of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide?
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide has a molecular weight of 283.44 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 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-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide is sourced from PubChem (CID 65320420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).