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

C17H28N4O3S — CID 108835603

IUPAC(Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
SMILESCN(C)CCN(/C=C(/C#N)C(=O)NC1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H28N4O3S/c1-20(2)8-9-21(16-7-10-25(23,24)13-16)12-14(11-18)17(22)19-15-5-3-4-6-15/h12,15-16H,3-10,13H2,1-2H3,(H,19,22)/b14-12-
InChIKeyZPMICUPUCCLNIT-OWBHPGMISA-N
MW368.50 g/mol
LogP0.50
Rot. Bonds7

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

(Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide (PubChem CID 108835603) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
PubChem CID108835603
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name(Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
SMILESCN(C)CCN(/C=C(/C#N)C(=O)NC1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H28N4O3S/c1-20(2)8-9-21(16-7-10-25(23,24)13-16)12-14(11-18)17(22)19-15-5-3-4-6-15/h12,15-16H,3-10,13H2,1-2H3,(H,19,22)/b14-12-
InChIKeyZPMICUPUCCLNIT-OWBHPGMISA-N
XLogP0.50
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 50.50
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'}

Analyze (Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
CID 108831526
(Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide
CID 108830413
(Z)-N-benzyl-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108842277
(Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855307
N-cyclopentyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108505986
(Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863453
N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527178
(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)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide
CID 108854562
(Z)-2-cyano-N-cyclododecyl-3-[2-(dimethylamino)ethylamino]prop-2-enamide
CID 108862743
N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108505985
(Z)-2-cyano-N-cyclopentyl-3-(diethylamino)prop-2-enamide
CID 108835592

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide (CID 108835603) is (Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide is CN(C)CCN(/C=C(/C#N)C(=O)NC1CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide?
The InChIKey is ZPMICUPUCCLNIT-OWBHPGMISA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-20(2)8-9-21(16-7-10-25(23,24)13-16)12-14(11-18)17(22)19-15-5-3-4-6-15/h12,15-16H,3-10,13H2,1-2H3,(H,19,22)/b14-12-.
What are the key properties of (Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide?
(Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide has a molecular weight of 368.50 g/mol, XLogP of 0.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide is sourced from PubChem (CID 108835603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).