N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide

C21H15ClFN3O2S — CID 43966767

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(COc1ccc(F)cc1)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H15ClFN3O2S/c22-15-3-8-18-19(10-15)29-21(25-18)26(12-14-2-1-9-24-11-14)20(27)13-28-17-6-4-16(23)5-7-17/h1-11H,12-13H2
InChIKeyFCFGMTAWZUPXIO-UHFFFAOYSA-N
MW427.89 g/mol
LogP5.10
Rot. Bonds6

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 43966767) has the molecular formula C21H15ClFN3O2S and a molecular weight of 427.89 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID43966767
Molecular FormulaC21H15ClFN3O2S
Molecular Weight427.89 g/mol
Exact Mass427.06
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(COc1ccc(F)cc1)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H15ClFN3O2S/c22-15-3-8-18-19(10-15)29-21(25-18)26(12-14-2-1-9-24-11-14)20(27)13-28-17-6-4-16(23)5-7-17/h1-11H,12-13H2
InChIKeyFCFGMTAWZUPXIO-UHFFFAOYSA-N
XLogP5.10
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.89
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966768
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319050
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966724
N-(5-fluoro-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-3-ylmethyl)acetamide
CID 162380507
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-3-ylmethyl)acetamide
CID 40508156
2-(4-chlorophenoxy)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 40983617
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966744
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966778
N-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43967194
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 40983556
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319065
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 N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide (CID 43966767) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide is O=C(COc1ccc(F)cc1)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is FCFGMTAWZUPXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O2S/c22-15-3-8-18-19(10-15)29-21(25-18)26(12-14-2-1-9-24-11-14)20(27)13-28-17-6-4-16(23)5-7-17/h1-11H,12-13H2.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 427.89 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 43966767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).