(Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide

C16H20N4O3S — CID 108818118

IUPAC(Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccc(N)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N4O3S/c1-2-20(15-7-8-24(22,23)11-15)10-12(9-17)16(21)19-14-5-3-13(18)4-6-14/h3-6,10,15H,2,7-8,11,18H2,1H3,(H,19,21)/b12-10-
InChIKeyOUOSDWDHMPVGFC-BENRWUELSA-N
MW348.43 g/mol
LogP1.12
Rot. Bonds5

About (Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide

(Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide (PubChem CID 108818118) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is (Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
PubChem CID108818118
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccc(N)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N4O3S/c1-2-20(15-7-8-24(22,23)11-15)10-12(9-17)16(21)19-14-5-3-13(18)4-6-14/h3-6,10,15H,2,7-8,11,18H2,1H3,(H,19,21)/b12-10-
InChIKeyOUOSDWDHMPVGFC-BENRWUELSA-N
XLogP1.12
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-fluorophenyl)prop-2-enamide
CID 108851954
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
CID 108825948
(Z)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide
CID 108828186
4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819240
(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
CID 108831526
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833009
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829293
(Z)-N-(4-aminophenyl)-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108818136
(Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855307
(Z)-N-(3-acetylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide
CID 108856800
3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819613
(Z)-N-(4-aminophenyl)-3-[benzyl(ethyl)amino]-2-cyanoprop-2-enamide
CID 108818084

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide (CID 108818118) is (Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide is CCN(/C=C(/C#N)C(=O)Nc1ccc(N)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide?
The InChIKey is OUOSDWDHMPVGFC-BENRWUELSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-2-20(15-7-8-24(22,23)11-15)10-12(9-17)16(21)19-14-5-3-13(18)4-6-14/h3-6,10,15H,2,7-8,11,18H2,1H3,(H,19,21)/b12-10-.
What are the key properties of (Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide?
(Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide has a molecular weight of 348.43 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide is sourced from PubChem (CID 108818118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).