(E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

C19H25N3O3S — CID 78869654

IUPAC(E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCN(C)CCCN(C(=O)/C=C/c1cccc(C#N)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O3S/c1-21(2)10-4-11-22(18-9-12-26(24,25)15-18)19(23)8-7-16-5-3-6-17(13-16)14-20/h3,5-8,13,18H,4,9-12,15H2,1-2H3/b8-7+
InChIKeyUFXNHCANWBJFMY-BQYQJAHWSA-N
MW375.49 g/mol
LogP1.54
Rot. Bonds7

About (E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

(E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 78869654) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is (E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID78869654
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name(E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCN(C)CCCN(C(=O)/C=C/c1cccc(C#N)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O3S/c1-21(2)10-4-11-22(18-9-12-26(24,25)15-18)19(23)8-7-16-5-3-6-17(13-16)14-20/h3,5-8,13,18H,4,9-12,15H2,1-2H3/b8-7+
InChIKeyUFXNHCANWBJFMY-BQYQJAHWSA-N
XLogP1.54
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78837590
(E)-3-(3-chloro-4-methylphenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 78837656
(E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide
CID 102684445
(E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 78837588
3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78789206
(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144965
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 71962633
3-(3-cyanophenyl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76939981
(E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide
CID 55330276
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide
CID 102603881
(Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide
CID 97359258
(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 41027822

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 78869654) is (E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is CN(C)CCCN(C(=O)/C=C/c1cccc(C#N)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is UFXNHCANWBJFMY-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-21(2)10-4-11-22(18-9-12-26(24,25)15-18)19(23)8-7-16-5-3-6-17(13-16)14-20/h3,5-8,13,18H,4,9-12,15H2,1-2H3/b8-7+.
What are the key properties of (E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
(E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 375.49 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 78869654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).