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

C23H25N3O3S — CID 7622640

IUPAC(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
SMILESCOc1ccc2nc(N(CCN3CCOCC3)C(=O)/C=C/c3ccccc3)sc2c1
InChIInChI=1S/C23H25N3O3S/c1-28-19-8-9-20-21(17-19)30-23(24-20)26(12-11-25-13-15-29-16-14-25)22(27)10-7-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3/b10-7+
InChIKeyVVCCAQRSFJNCPU-JXMROGBWSA-N
MW423.54 g/mol
LogP3.68
Rot. Bonds7

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

(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide (PubChem CID 7622640) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
PubChem CID7622640
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
SMILESCOc1ccc2nc(N(CCN3CCOCC3)C(=O)/C=C/c3ccccc3)sc2c1
InChIInChI=1S/C23H25N3O3S/c1-28-19-8-9-20-21(17-19)30-23(24-20)26(12-11-25-13-15-29-16-14-25)22(27)10-7-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3/b10-7+
InChIKeyVVCCAQRSFJNCPU-JXMROGBWSA-N
XLogP3.68
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
CID 29137990
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-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 7622625
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 18581761
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride
CID 18583399
3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 7622633
(E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride
CID 44934953
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 29137986
2,5-dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide
CID 29137942
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997703
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)cyclohexanecarboxamide;hydrochloride
CID 18583240

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide (CID 7622640) is (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide is COc1ccc2nc(N(CCN3CCOCC3)C(=O)/C=C/c3ccccc3)sc2c1.
What is the InChIKey of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide?
The InChIKey is VVCCAQRSFJNCPU-JXMROGBWSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-28-19-8-9-20-21(17-19)30-23(24-20)26(12-11-25-13-15-29-16-14-25)22(27)10-7-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3/b10-7+.
What are the key properties of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide?
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide has a molecular weight of 423.54 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 7622640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).