(Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide

C19H32N4O3S — CID 108830413

IUPAC(Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide
SMILESCN(C)CCN(/C=C(/C#N)C(=O)N(C)C1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H32N4O3S/c1-21(2)10-11-23(18-9-12-27(25,26)15-18)14-16(13-20)19(24)22(3)17-7-5-4-6-8-17/h14,17-18H,4-12,15H2,1-3H3/b16-14-
InChIKeyHGXVWQJMXGSAES-PEZBUJJGSA-N
MW396.56 g/mol
LogP1.24
Rot. Bonds7

About (Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide

(Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide (PubChem CID 108830413) has the molecular formula C19H32N4O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide
PubChem CID108830413
Molecular FormulaC19H32N4O3S
Molecular Weight396.56 g/mol
Exact Mass396.22
IUPAC Name(Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide
SMILESCN(C)CCN(/C=C(/C#N)C(=O)N(C)C1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H32N4O3S/c1-21(2)10-11-23(18-9-12-27(25,26)15-18)14-16(13-20)19(24)22(3)17-7-5-4-6-8-17/h14,17-18H,4-12,15H2,1-3H3/b16-14-
InChIKeyHGXVWQJMXGSAES-PEZBUJJGSA-N
XLogP1.24
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide with MolForge

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Launch Full Analysis

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)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838588
(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide
CID 108830410
(Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855307
(Z)-N-benzyl-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108842277
(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
CID 108831526
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile
CID 108834870
(Z)-3-[butyl(methyl)amino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830427
(Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863453
(Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854934
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833009
(Z)-3-[benzyl(methyl)amino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830342

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide (CID 108830413) is (Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide is CN(C)CCN(/C=C(/C#N)C(=O)N(C)C1CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide?
The InChIKey is HGXVWQJMXGSAES-PEZBUJJGSA-N. The full InChI is InChI=1S/C19H32N4O3S/c1-21(2)10-11-23(18-9-12-27(25,26)15-18)14-16(13-20)19(24)22(3)17-7-5-4-6-8-17/h14,17-18H,4-12,15H2,1-3H3/b16-14-.
What are the key properties of (Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide?
(Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide has a molecular weight of 396.56 g/mol, XLogP of 1.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide is sourced from PubChem (CID 108830413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).