(Z)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide

C19H25N3O3S — CID 108828186

IUPAC(Z)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H25N3O3S/c1-3-4-5-15-6-8-17(9-7-15)21-19(23)16(12-20)13-22(2)18-10-11-26(24,25)14-18/h6-9,13,18H,3-5,10-11,14H2,1-2H3,(H,21,23)/b16-13-
InChIKeyUFQPNAKZRSBPCC-SSZFMOIBSA-N
MW375.49 g/mol
LogP2.49
Rot. Bonds7

About (Z)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide

(Z)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide (PubChem CID 108828186) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is (Z)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide
PubChem CID108828186
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name(Z)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H25N3O3S/c1-3-4-5-15-6-8-17(9-7-15)21-19(23)16(12-20)13-22(2)18-10-11-26(24,25)14-18/h6-9,13,18H,3-5,10-11,14H2,1-2H3,(H,21,23)/b16-13-
InChIKeyUFQPNAKZRSBPCC-SSZFMOIBSA-N
XLogP2.49
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-butylphenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide
CID 108828019
(Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
CID 108818118
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-fluorophenyl)prop-2-enamide
CID 108851954
(Z)-3-[butyl(methyl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828201
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide
CID 108823713
N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 18590688
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829293
(Z)-3-[3-aminopropyl(formyl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828204
4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819240
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
CID 108825948
(Z)-3-anilino-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828138
(Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108828149

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide (CID 108828186) is (Z)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide is CCCCc1ccc(NC(=O)/C(C#N)=C\N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (Z)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide?
The InChIKey is UFQPNAKZRSBPCC-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-3-4-5-15-6-8-17(9-7-15)21-19(23)16(12-20)13-22(2)18-10-11-26(24,25)14-18/h6-9,13,18H,3-5,10-11,14H2,1-2H3,(H,21,23)/b16-13-.
What are the key properties of (Z)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide?
(Z)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide has a molecular weight of 375.49 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-butylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide is sourced from PubChem (CID 108828186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).