(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide

C16H25N3O3S — CID 108831526

IUPAC(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)NC1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H25N3O3S/c1-2-19(15-8-9-23(21,22)12-15)11-13(10-17)16(20)18-14-6-4-3-5-7-14/h11,14-15H,2-9,12H2,1H3,(H,18,20)/b13-11-
InChIKeyGGCQATHFWNKNRH-QBFSEMIESA-N
MW339.46 g/mol
LogP1.35
Rot. Bonds5

About (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide

(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide (PubChem CID 108831526) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
PubChem CID108831526
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)NC1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H25N3O3S/c1-2-19(15-8-9-23(21,22)12-15)11-13(10-17)16(20)18-14-6-4-3-5-7-14/h11,14-15H,2-9,12H2,1H3,(H,18,20)/b13-11-
InChIKeyGGCQATHFWNKNRH-QBFSEMIESA-N
XLogP1.35
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108835603
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833009
(Z)-2-cyano-N-cyclopentyl-3-(diethylamino)prop-2-enamide
CID 108835592
(Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
CID 108818118
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-fluorophenyl)prop-2-enamide
CID 108851954
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829293
(Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide
CID 108830413
(Z)-2-cyano-N-cyclododecyl-3-(dibutylamino)prop-2-enamide
CID 108862693
N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108505985
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
CID 108825948
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108060
(Z)-2-cyano-N-cyclohexyl-3-(methylamino)prop-2-enamide
CID 108831518

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide (CID 108831526) is (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide is CCN(/C=C(/C#N)C(=O)NC1CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide?
The InChIKey is GGCQATHFWNKNRH-QBFSEMIESA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-2-19(15-8-9-23(21,22)12-15)11-13(10-17)16(20)18-14-6-4-3-5-7-14/h11,14-15H,2-9,12H2,1H3,(H,18,20)/b13-11-.
What are the key properties of (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide?
(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide has a molecular weight of 339.46 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide is sourced from PubChem (CID 108831526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).