(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride

C24H28ClN3O4S — CID 18583399

IUPAC(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride
SMILESCOc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccccc3)nc12.Cl
InChIInChI=1S/C24H27N3O4S.ClH/c1-29-19-9-10-20(30-2)23-22(19)25-24(32-23)27(13-12-26-14-16-31-17-15-26)21(28)11-8-18-6-4-3-5-7-18;/h3-11H,12-17H2,1-2H3;1H/b11-8+;
InChIKeyJRVMQSUHWZQOEY-YGCVIUNWSA-N
MW490.03 g/mol
LogP4.11
Rot. Bonds8

About (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride

(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride (PubChem CID 18583399) has the molecular formula C24H28ClN3O4S and a molecular weight of 490.03 g/mol. Its IUPAC name is (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride
PubChem CID18583399
Molecular FormulaC24H28ClN3O4S
Molecular Weight490.03 g/mol
Exact Mass489.15
IUPAC Name(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride
SMILESCOc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccccc3)nc12.Cl
InChIInChI=1S/C24H27N3O4S.ClH/c1-29-19-9-10-20(30-2)23-22(19)25-24(32-23)27(13-12-26-14-16-31-17-15-26)21(28)11-8-18-6-4-3-5-7-18;/h3-11H,12-17H2,1-2H3;1H/b11-8+;
InChIKeyJRVMQSUHWZQOEY-YGCVIUNWSA-N
XLogP4.11
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 54.11
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)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 18583416
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900464
(E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 29138545
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
CID 7622640
(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
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride
CID 44933594
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997207
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072776
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 18583398
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
CID 29137990
(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 7510991
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43998287

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride (CID 18583399) is (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride is COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccccc3)nc12.Cl.
What is the InChIKey of (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride?
The InChIKey is JRVMQSUHWZQOEY-YGCVIUNWSA-N. The full InChI is InChI=1S/C24H27N3O4S.ClH/c1-29-19-9-10-20(30-2)23-22(19)25-24(32-23)27(13-12-26-14-16-31-17-15-26)21(28)11-8-18-6-4-3-5-7-18;/h3-11H,12-17H2,1-2H3;1H/b11-8+;.
What are the key properties of (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride?
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride has a molecular weight of 490.03 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride is sourced from PubChem (CID 18583399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).