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

C26H29N3O5S — CID 43999966

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
SMILESCCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)/C=C/c3ccc4c(c3)OCO4)nc12
InChIInChI=1S/C26H29N3O5S/c1-2-32-21-5-3-6-23-25(21)27-26(35-23)29(12-4-11-28-13-15-31-16-14-28)24(30)10-8-19-7-9-20-22(17-19)34-18-33-20/h3,5-10,17H,2,4,11-16,18H2,1H3/b10-8+
InChIKeyHZWATEYNWKJNKE-CSKARUKUSA-N
MW495.60 g/mol
LogP4.19
Rot. Bonds9

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

(E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide (PubChem CID 43999966) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
PubChem CID43999966
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
SMILESCCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)/C=C/c3ccc4c(c3)OCO4)nc12
InChIInChI=1S/C26H29N3O5S/c1-2-32-21-5-3-6-23-25(21)27-26(35-23)29(12-4-11-28-13-15-31-16-14-28)24(30)10-8-19-7-9-20-22(17-19)34-18-33-20/h3,5-10,17H,2,4,11-16,18H2,1H3/b10-8+
InChIKeyHZWATEYNWKJNKE-CSKARUKUSA-N
XLogP4.19
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 43997147
5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 29069264
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 43966579
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615556
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29069434
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 29137594
(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
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 18581651
(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-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998599
7-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide
CID 29195239
3-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069202

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The IUPAC name of (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) is (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide is CCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)/C=C/c3ccc4c(c3)OCO4)nc12.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The InChIKey is HZWATEYNWKJNKE-CSKARUKUSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-2-32-21-5-3-6-23-25(21)27-26(35-23)29(12-4-11-28-13-15-31-16-14-28)24(30)10-8-19-7-9-20-22(17-19)34-18-33-20/h3,5-10,17H,2,4,11-16,18H2,1H3/b10-8+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide has a molecular weight of 495.60 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide is sourced from PubChem (CID 43999966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).