(E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide

C21H15N3O3S2 — CID 18572567

IUPAC(E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C21H15N3O3S2/c25-20(6-5-15-4-2-8-28-15)24(12-14-3-1-7-22-11-14)21-23-16-9-17-18(27-13-26-17)10-19(16)29-21/h1-11H,12-13H2/b6-5+
InChIKeyQEFDBUXBOWPWNN-AATRIKPKSA-N
MW421.50 g/mol
LogP4.73
Rot. Bonds5

About (E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide

(E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 18572567) has the molecular formula C21H15N3O3S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is (E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID18572567
Molecular FormulaC21H15N3O3S2
Molecular Weight421.50 g/mol
Exact Mass421.06
IUPAC Name(E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C21H15N3O3S2/c25-20(6-5-15-4-2-8-28-15)24(12-14-3-1-7-22-11-14)21-23-16-9-17-18(27-13-26-17)10-19(16)29-21/h1-11H,12-13H2/b6-5+
InChIKeyQEFDBUXBOWPWNN-AATRIKPKSA-N
XLogP4.73
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.73
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-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572562
(E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide
CID 7512519
(E)-3-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 43968052
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572559
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 40508282
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 40983620
(E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 41110374
(E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 18580697
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966148
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 71962443
2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 40983617
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572572

Frequently Asked Questions

What is the IUPAC name of (E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide (CID 18572567) is (E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3.
What is the InChIKey of (E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is QEFDBUXBOWPWNN-AATRIKPKSA-N. The full InChI is InChI=1S/C21H15N3O3S2/c25-20(6-5-15-4-2-8-28-15)24(12-14-3-1-7-22-11-14)21-23-16-9-17-18(27-13-26-17)10-19(16)29-21/h1-11H,12-13H2/b6-5+.
What are the key properties of (E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 421.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 18572567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).