(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide

C25H28N4O4S — CID 29070598

IUPAC(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCc1ccc2nc(N(CCCN3CCOCC3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C25H28N4O4S/c1-2-19-6-10-22-23(18-19)34-25(26-22)28(13-3-12-27-14-16-33-17-15-27)24(30)11-7-20-4-8-21(9-5-20)29(31)32/h4-11,18H,2-3,12-17H2,1H3/b11-7+
InChIKeyOJLGFGUYGMRJDB-YRNVUSSQSA-N
MW480.59 g/mol
LogP4.54
Rot. Bonds9

About (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 29070598) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID29070598
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCc1ccc2nc(N(CCCN3CCOCC3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C25H28N4O4S/c1-2-19-6-10-22-23(18-19)34-25(26-22)28(13-3-12-27-14-16-33-17-15-27)24(30)11-7-20-4-8-21(9-5-20)29(31)32/h4-11,18H,2-3,12-17H2,1H3/b11-7+
InChIKeyOJLGFGUYGMRJDB-YRNVUSSQSA-N
XLogP4.54
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 43999170
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 18581761
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 73452253
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 29069818
(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 29137519
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 73452278
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride
CID 73452277
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 18581786
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 18583416
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 29070314
4-benzoyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998855
(E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 29159759

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide (CID 29070598) is (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide is CCc1ccc2nc(N(CCCN3CCOCC3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2c1.
What is the InChIKey of (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is OJLGFGUYGMRJDB-YRNVUSSQSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-2-19-6-10-22-23(18-19)34-25(26-22)28(13-3-12-27-14-16-33-17-15-27)24(30)11-7-20-4-8-21(9-5-20)29(31)32/h4-11,18H,2-3,12-17H2,1H3/b11-7+.
What are the key properties of (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 480.59 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 29070598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).