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

C18H25N3O5S — CID 78837590

IUPAC(E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(C)CCCN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O5S/c1-19(2)10-4-11-20(17-9-12-27(25,26)14-17)18(22)8-7-15-5-3-6-16(13-15)21(23)24/h3,5-8,13,17H,4,9-12,14H2,1-2H3/b8-7+
InChIKeyUCJBAGWMRBLKQE-BQYQJAHWSA-N
MW395.48 g/mol
LogP1.58
Rot. Bonds8

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

(E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 78837590) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID78837590
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name(E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(C)CCCN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O5S/c1-19(2)10-4-11-20(17-9-12-27(25,26)14-17)18(22)8-7-15-5-3-6-16(13-15)21(23)24/h3,5-8,13,17H,4,9-12,14H2,1-2H3/b8-7+
InChIKeyUCJBAGWMRBLKQE-BQYQJAHWSA-N
XLogP1.58
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 78837588
(E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 78869654
N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide
CID 54506594
(E)-3-(3-chloro-4-methylphenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 78837656
3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78789206
(E)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 18817920
(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144965
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 7222551
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 71962633
N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295
(E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 5415778
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide
CID 102603881

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 78837590) is (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide is CN(C)CCCN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is UCJBAGWMRBLKQE-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-19(2)10-4-11-20(17-9-12-27(25,26)14-17)18(22)8-7-15-5-3-6-16(13-15)21(23)24/h3,5-8,13,17H,4,9-12,14H2,1-2H3/b8-7+.
What are the key properties of (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 395.48 g/mol, XLogP of 1.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 78837590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).