(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide

C18H30N4O4S — CID 108838588

IUPAC(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
SMILESCOCCN(/C=C(/C#N)C(=O)N(C)C1CCN(C)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H30N4O4S/c1-20-7-4-16(5-8-20)21(2)18(23)15(12-19)13-22(9-10-26-3)17-6-11-27(24,25)14-17/h13,16-17H,4-11,14H2,1-3H3/b15-13-
InChIKeyPYIRTQZKLHMYTL-SQFISAMPSA-N
MW398.53 g/mol
LogP0.08
Rot. Bonds7

About (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide

(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide (PubChem CID 108838588) has the molecular formula C18H30N4O4S and a molecular weight of 398.53 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
PubChem CID108838588
Molecular FormulaC18H30N4O4S
Molecular Weight398.53 g/mol
Exact Mass398.20
IUPAC Name(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
SMILESCOCCN(/C=C(/C#N)C(=O)N(C)C1CCN(C)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H30N4O4S/c1-20-7-4-16(5-8-20)21(2)18(23)15(12-19)13-22(9-10-26-3)17-6-11-27(24,25)14-17/h13,16-17H,4-11,14H2,1-3H3/b15-13-
InChIKeyPYIRTQZKLHMYTL-SQFISAMPSA-N
XLogP0.08
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide
CID 108830413
(Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819986
(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide
CID 108854562
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)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822596
(Z)-N-(3-acetylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide
CID 108856800
(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838632
(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838619
(Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108835603
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile
CID 108834870
ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate
CID 108838703

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide (CID 108838588) is (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide is COCCN(/C=C(/C#N)C(=O)N(C)C1CCN(C)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
The InChIKey is PYIRTQZKLHMYTL-SQFISAMPSA-N. The full InChI is InChI=1S/C18H30N4O4S/c1-20-7-4-16(5-8-20)21(2)18(23)15(12-19)13-22(9-10-26-3)17-6-11-27(24,25)14-17/h13,16-17H,4-11,14H2,1-3H3/b15-13-.
What are the key properties of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide has a molecular weight of 398.53 g/mol, XLogP of 0.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide is sourced from PubChem (CID 108838588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).