(Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile

C22H30FN5O3S — CID 108854934

IUPAC(Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESCN(C)CCN(/C=C(/C#N)C(=O)N1CCN(c2ccc(F)cc2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H30FN5O3S/c1-25(2)8-9-28(21-7-14-32(30,31)17-21)16-18(15-24)22(29)27-12-10-26(11-13-27)20-5-3-19(23)4-6-20/h3-6,16,21H,7-14,17H2,1-2H3/b18-16-
InChIKeyUMKXPPOXEQAQDV-VLGSPTGOSA-N
MW463.58 g/mol
LogP0.93
Rot. Bonds7

About (Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile

(Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile (PubChem CID 108854934) has the molecular formula C22H30FN5O3S and a molecular weight of 463.58 g/mol. Its IUPAC name is (Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
PubChem CID108854934
Molecular FormulaC22H30FN5O3S
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name(Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESCN(C)CCN(/C=C(/C#N)C(=O)N1CCN(c2ccc(F)cc2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H30FN5O3S/c1-25(2)8-9-28(21-7-14-32(30,31)17-21)16-18(15-24)22(29)27-12-10-26(11-13-27)20-5-3-19(23)4-6-20/h3-6,16,21H,7-14,17H2,1-2H3/b18-16-
InChIKeyUMKXPPOXEQAQDV-VLGSPTGOSA-N
XLogP0.93
TPSA87.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 50.93
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)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819986
(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-(N-methylanilino)prop-2-enenitrile
CID 108854878
(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
(Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide
CID 108830413
(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)-ethylamino]-N-(4-fluorophenyl)prop-2-enamide
CID 108851954
(Z)-3-(cyclopropylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854994
(Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863453
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9207349
(Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854961

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile (CID 108854934) is (Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile is CN(C)CCN(/C=C(/C#N)C(=O)N1CCN(c2ccc(F)cc2)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The InChIKey is UMKXPPOXEQAQDV-VLGSPTGOSA-N. The full InChI is InChI=1S/C22H30FN5O3S/c1-25(2)8-9-28(21-7-14-32(30,31)17-21)16-18(15-24)22(29)27-12-10-26(11-13-27)20-5-3-19(23)4-6-20/h3-6,16,21H,7-14,17H2,1-2H3/b18-16-.
What are the key properties of (Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
(Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile has a molecular weight of 463.58 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 108854934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).