(Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile

C15H24N4O4S — CID 108819986

IUPAC(Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
SMILESCOCCN(/C=C(/C#N)C(=O)N1CCNCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H24N4O4S/c1-23-8-7-19(14-2-9-24(21,22)12-14)11-13(10-16)15(20)18-5-3-17-4-6-18/h11,14,17H,2-9,12H2,1H3/b13-11-
InChIKeyWWMVPNWQAQROMA-QBFSEMIESA-N
MW356.45 g/mol
LogP-1.04
Rot. Bonds6

About (Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 108819986) has the molecular formula C15H24N4O4S and a molecular weight of 356.45 g/mol. Its IUPAC name is (Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
PubChem CID108819986
Molecular FormulaC15H24N4O4S
Molecular Weight356.45 g/mol
Exact Mass356.15
IUPAC Name(Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
SMILESCOCCN(/C=C(/C#N)C(=O)N1CCNCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H24N4O4S/c1-23-8-7-19(14-2-9-24(21,22)12-14)11-13(10-16)15(20)18-5-3-17-4-6-18/h11,14,17H,2-9,12H2,1H3/b13-11-
InChIKeyWWMVPNWQAQROMA-QBFSEMIESA-N
XLogP-1.04
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
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-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile with MolForge

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Related Compounds

(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)-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
(Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854934
3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819613
(Z)-N-(3-acetylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide
CID 108856800
(Z)-3-[bis(2-methoxyethyl)amino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831912
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822596
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 60937621
(Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide
CID 108830413
ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108527336
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile
CID 108834870

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile (CID 108819986) is (Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile is COCCN(/C=C(/C#N)C(=O)N1CCNCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is WWMVPNWQAQROMA-QBFSEMIESA-N. The full InChI is InChI=1S/C15H24N4O4S/c1-23-8-7-19(14-2-9-24(21,22)12-14)11-13(10-16)15(20)18-5-3-17-4-6-18/h11,14,17H,2-9,12H2,1H3/b13-11-.
What are the key properties of (Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 356.45 g/mol, XLogP of -1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108819986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).