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

C16H19N3O3S — CID 108835234

IUPAC(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-phenylethyl)prop-2-enamide
SMILESN#C/C(=C/NC1CCS(=O)(=O)C1)C(=O)NCCc1ccccc1
InChIInChI=1S/C16H19N3O3S/c17-10-14(11-19-15-7-9-23(21,22)12-15)16(20)18-8-6-13-4-2-1-3-5-13/h1-5,11,15,19H,6-9,12H2,(H,18,20)/b14-11-
InChIKeyFIWGGRBEDXEBNV-KAMYIIQDSA-N
MW333.41 g/mol
LogP0.53
Rot. Bonds6

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

(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-phenylethyl)prop-2-enamide (PubChem CID 108835234) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-phenylethyl)prop-2-enamide
PubChem CID108835234
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-phenylethyl)prop-2-enamide
SMILESN#C/C(=C/NC1CCS(=O)(=O)C1)C(=O)NCCc1ccccc1
InChIInChI=1S/C16H19N3O3S/c17-10-14(11-19-15-7-9-23(21,22)12-15)16(20)18-8-6-13-4-2-1-3-5-13/h1-5,11,15,19H,6-9,12H2,(H,18,20)/b14-11-
InChIKeyFIWGGRBEDXEBNV-KAMYIIQDSA-N
XLogP0.53
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.53
H-Bond Donors ≤ 52
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-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-phenylethyl)prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-3-(cyclopentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835088
(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108854558
4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid
CID 108845989
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108835973
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108839703
4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid
CID 108823338
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839061
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850838
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 108835137
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108850092
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108823711
3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055261

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-phenylethyl)prop-2-enamide (CID 108835234) is (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-phenylethyl)prop-2-enamide is N#C/C(=C/NC1CCS(=O)(=O)C1)C(=O)NCCc1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is FIWGGRBEDXEBNV-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H19N3O3S/c17-10-14(11-19-15-7-9-23(21,22)12-15)16(20)18-8-6-13-4-2-1-3-5-13/h1-5,11,15,19H,6-9,12H2,(H,18,20)/b14-11-.
What are the key properties of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-phenylethyl)prop-2-enamide?
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 333.41 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 108835234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).