(E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide

C23H22FN3O4S — CID 43997139

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N(CCN1CCOCC1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C23H22FN3O4S/c24-17-3-4-18-21(14-17)32-23(25-18)27(8-7-26-9-11-29-12-10-26)22(28)6-2-16-1-5-19-20(13-16)31-15-30-19/h1-6,13-14H,7-12,15H2/b6-2+
InChIKeyDFHSIDWOLMFGDL-QHHAFSJGSA-N
MW455.51 g/mol
LogP3.54
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide (PubChem CID 43997139) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
PubChem CID43997139
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N(CCN1CCOCC1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C23H22FN3O4S/c24-17-3-4-18-21(14-17)32-23(25-18)27(8-7-26-9-11-29-12-10-26)22(28)6-2-16-1-5-19-20(13-16)31-15-30-19/h1-6,13-14H,7-12,15H2/b6-2+
InChIKeyDFHSIDWOLMFGDL-QHHAFSJGSA-N
XLogP3.54
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 30508613
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43960549
(E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 43997147
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 43999966
(E)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide;hydrochloride
CID 121047579
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 18583330
5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride
CID 16805789
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
CID 7622640
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18581801
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride
CID 44933594
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
CID 29137990
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997307

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide (CID 43997139) is (E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)N(CCN1CCOCC1)c1nc2ccc(F)cc2s1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The InChIKey is DFHSIDWOLMFGDL-QHHAFSJGSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c24-17-3-4-18-21(14-17)32-23(25-18)27(8-7-26-9-11-29-12-10-26)22(28)6-2-16-1-5-19-20(13-16)31-15-30-19/h1-6,13-14H,7-12,15H2/b6-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide has a molecular weight of 455.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 43997139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).