(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

C21H29N3O4S — CID 108822596

IUPAC(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
SMILESCOCCN(/C=C(/C#N)C(=O)Nc1c(C)cccc1C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H29N3O4S/c1-15(2)19-7-5-6-16(3)20(19)23-21(25)17(12-22)13-24(9-10-28-4)18-8-11-29(26,27)14-18/h5-7,13,15,18H,8-11,14H2,1-4H3,(H,23,25)/b17-13-
InChIKeyUIMCEAPTFYBRBO-LGMDPLHJSA-N
MW419.55 g/mol
LogP2.60
Rot. Bonds8

About (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108822596) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
PubChem CID108822596
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
SMILESCOCCN(/C=C(/C#N)C(=O)Nc1c(C)cccc1C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H29N3O4S/c1-15(2)19-7-5-6-16(3)20(19)23-21(25)17(12-22)13-24(9-10-28-4)18-8-11-29(26,27)14-18/h5-7,13,15,18H,8-11,14H2,1-4H3,(H,23,25)/b17-13-
InChIKeyUIMCEAPTFYBRBO-LGMDPLHJSA-N
XLogP2.60
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.60
H-Bond Donors ≤ 51
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'}

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Related Compounds

(Z)-N-(3-acetylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide
CID 108856800
4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819240
3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819613
(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide
CID 108854562
(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-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855307
(Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819986
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850838
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822693
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
CID 108894182
(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822574
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-fluorophenyl)prop-2-enamide
CID 108851954

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (CID 108822596) is (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is COCCN(/C=C(/C#N)C(=O)Nc1c(C)cccc1C(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is UIMCEAPTFYBRBO-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-15(2)19-7-5-6-16(3)20(19)23-21(25)17(12-22)13-24(9-10-28-4)18-8-11-29(26,27)14-18/h5-7,13,15,18H,8-11,14H2,1-4H3,(H,23,25)/b17-13-.
What are the key properties of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 419.55 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108822596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).