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

C25H27N3O4S — CID 43997147

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESCc1ccc2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccc4c(c3)OCO4)nc2c1C
InChIInChI=1S/C25H27N3O4S/c1-17-3-7-22-24(18(17)2)26-25(33-22)28(10-9-27-11-13-30-14-12-27)23(29)8-5-19-4-6-20-21(15-19)32-16-31-20/h3-8,15H,9-14,16H2,1-2H3/b8-5+
InChIKeyBWKKUMCHRHXOSH-VMPITWQZSA-N
MW465.58 g/mol
LogP4.02
Rot. Bonds6

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

(E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide (PubChem CID 43997147) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
PubChem CID43997147
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESCc1ccc2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccc4c(c3)OCO4)nc2c1C
InChIInChI=1S/C25H27N3O4S/c1-17-3-7-22-24(18(17)2)26-25(33-22)28(10-9-27-11-13-30-14-12-27)23(29)8-5-19-4-6-20-21(15-19)32-16-31-20/h3-8,15H,9-14,16H2,1-2H3/b8-5+
InChIKeyBWKKUMCHRHXOSH-VMPITWQZSA-N
XLogP4.02
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.02
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-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 43997139
(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
5-bromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 29138649
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide
CID 7622932
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900552
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-[methyl(methylsulfonyl)amino]-N-(2-morpholin-4-ylethyl)acetamide
CID 43998379
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 7622925
(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 29137519
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,4-difluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 43997420
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-naphthalen-2-yloxyacetamide
CID 43997630
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 74588875

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide (CID 43997147) is (E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-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-(4,5-dimethyl-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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide is Cc1ccc2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccc4c(c3)OCO4)nc2c1C.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The InChIKey is BWKKUMCHRHXOSH-VMPITWQZSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-17-3-7-22-24(18(17)2)26-25(33-22)28(10-9-27-11-13-30-14-12-27)23(29)8-5-19-4-6-20-21(15-19)32-16-31-20/h3-8,15H,9-14,16H2,1-2H3/b8-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide has a molecular weight of 465.58 g/mol, XLogP of 4.02, 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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 43997147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).