2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide

C22H16ClN3O4S — CID 40983617

IUPAC2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(COc1ccc(Cl)cc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C22H16ClN3O4S/c23-15-3-5-16(6-4-15)28-12-21(27)26(11-14-2-1-7-24-10-14)22-25-17-8-18-19(30-13-29-18)9-20(17)31-22/h1-10H,11-13H2
InChIKeyFOUWPUOTUBWHSW-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.69
Rot. Bonds6

About 2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide

2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 40983617) has the molecular formula C22H16ClN3O4S and a molecular weight of 453.91 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID40983617
Molecular FormulaC22H16ClN3O4S
Molecular Weight453.91 g/mol
Exact Mass453.06
IUPAC Name2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(COc1ccc(Cl)cc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C22H16ClN3O4S/c23-15-3-5-16(6-4-15)28-12-21(27)26(11-14-2-1-7-24-10-14)22-25-17-8-18-19(30-13-29-18)9-20(17)31-22/h1-10H,11-13H2
InChIKeyFOUWPUOTUBWHSW-UHFFFAOYSA-N
XLogP4.69
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 40983620
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966767
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 40983556
N-(5-fluoro-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-3-ylmethyl)acetamide
CID 162380507
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966768
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-3-ylmethyl)acetamide
CID 40508156
N-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43967194
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572559
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966724
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 40508282
(E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572562
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxy-N-(pyridin-3-ylmethyl)acetamide
CID 43967111

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 40983617) is 2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide is O=C(COc1ccc(Cl)cc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3.
What is the InChIKey of 2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is FOUWPUOTUBWHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O4S/c23-15-3-5-16(6-4-15)28-12-21(27)26(11-14-2-1-7-24-10-14)22-25-17-8-18-19(30-13-29-18)9-20(17)31-22/h1-10H,11-13H2.
What are the key properties of 2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide?
2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 453.91 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 40983617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).