(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride

C22H22ClF2N3O2S — CID 44933594

IUPAC(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccccc1)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C22H21F2N3O2S.ClH/c23-17-14-18(24)21-19(15-17)30-22(25-21)27(9-8-26-10-12-29-13-11-26)20(28)7-6-16-4-2-1-3-5-16;/h1-7,14-15H,8-13H2;1H/b7-6+;
InChIKeyLHFJEOFFTQUZQF-UHDJGPCESA-N
MW465.95 g/mol
LogP4.37
Rot. Bonds6

About (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride

(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride (PubChem CID 44933594) has the molecular formula C22H22ClF2N3O2S and a molecular weight of 465.95 g/mol. Its IUPAC name is (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride
PubChem CID44933594
Molecular FormulaC22H22ClF2N3O2S
Molecular Weight465.95 g/mol
Exact Mass465.11
IUPAC Name(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccccc1)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C22H21F2N3O2S.ClH/c23-17-14-18(24)21-19(15-17)30-22(25-21)27(9-8-26-10-12-29-13-11-26)20(28)7-6-16-4-2-1-3-5-16;/h1-7,14-15H,8-13H2;1H/b7-6+;
InChIKeyLHFJEOFFTQUZQF-UHDJGPCESA-N
XLogP4.37
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 54.37
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-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 18581827
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium
CID 7511106
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride
CID 18583399
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 18583351
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
CID 7622640
5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride
CID 44933600
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936018
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44935950
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
CID 29137990
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 29069818
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44900415
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
CID 18581832

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride (CID 44933594) is (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride is Cl.O=C(/C=C/c1ccccc1)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride?
The InChIKey is LHFJEOFFTQUZQF-UHDJGPCESA-N. The full InChI is InChI=1S/C22H21F2N3O2S.ClH/c23-17-14-18(24)21-19(15-17)30-22(25-21)27(9-8-26-10-12-29-13-11-26)20(28)7-6-16-4-2-1-3-5-16;/h1-7,14-15H,8-13H2;1H/b7-6+;.
What are the key properties of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride?
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride has a molecular weight of 465.95 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride is sourced from PubChem (CID 44933594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).