3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

C19H34N4O3S — CID 111744486

IUPAC3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N1CCC2(CCCCC2)C1
InChIInChI=1S/C19H34N4O3S/c1-2-20-18(23-12-10-19(15-23)8-4-3-5-9-19)21-11-6-17(24)22-16-7-13-27(25,26)14-16/h16H,2-15H2,1H3,(H,20,21)(H,22,24)
InChIKeyCEMFEVDMWQHQBZ-UHFFFAOYSA-N
MW398.57 g/mol
LogP1.30
Rot. Bonds5

About 3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 111744486) has the molecular formula C19H34N4O3S and a molecular weight of 398.57 g/mol. Its IUPAC name is 3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID111744486
Molecular FormulaC19H34N4O3S
Molecular Weight398.57 g/mol
Exact Mass398.24
IUPAC Name3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N1CCC2(CCCCC2)C1
InChIInChI=1S/C19H34N4O3S/c1-2-20-18(23-12-10-19(15-23)8-4-3-5-9-19)21-11-6-17(24)22-16-7-13-27(25,26)14-16/h16H,2-15H2,1H3,(H,20,21)(H,22,24)
InChIKeyCEMFEVDMWQHQBZ-UHFFFAOYSA-N
XLogP1.30
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 109489976
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111734179
methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111733546
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 109428184
ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328420
methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate
CID 111744736
3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110983968
N-cyclopentyl-3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanamide
CID 109489825
ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328419
N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744491
N,N'-diethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745157
3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110965403

Frequently Asked Questions

What is the IUPAC name of 3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 111744486) is 3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is CCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N1CCC2(CCCCC2)C1.
What is the InChIKey of 3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is CEMFEVDMWQHQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3S/c1-2-20-18(23-12-10-19(15-23)8-4-3-5-9-19)21-11-6-17(24)22-16-7-13-27(25,26)14-16/h16H,2-15H2,1H3,(H,20,21)(H,22,24).
What are the key properties of 3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 398.57 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 111744486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).