1-[2-(2-fluoro-6-methoxyphenoxy)-5-(pyridin-3-ylmethylamino)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one

C25H22FN3O3S — CID 58541608

IUPAC1-[2-(2-fluoro-6-methoxyphenoxy)-5-(pyridin-3-ylmethylamino)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
SMILESCOc1cccc(F)c1Oc1ccc(NCc2cccnc2)cc1CC(=O)Cc1nccs1
InChIInChI=1S/C25H22FN3O3S/c1-31-23-6-2-5-21(26)25(23)32-22-8-7-19(29-16-17-4-3-9-27-15-17)12-18(22)13-20(30)14-24-28-10-11-33-24/h2-12,15,29H,13-14,16H2,1H3
InChIKeyZQZLEDRRERPZDV-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.44
Rot. Bonds10

About 1-[2-(2-fluoro-6-methoxyphenoxy)-5-(pyridin-3-ylmethylamino)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one

1-[2-(2-fluoro-6-methoxyphenoxy)-5-(pyridin-3-ylmethylamino)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one (PubChem CID 58541608) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-[2-(2-fluoro-6-methoxyphenoxy)-5-(pyridin-3-ylmethylamino)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-[2-(2-fluoro-6-methoxyphenoxy)-5-(pyridin-3-ylmethylamino)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
PubChem CID58541608
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name1-[2-(2-fluoro-6-methoxyphenoxy)-5-(pyridin-3-ylmethylamino)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
SMILESCOc1cccc(F)c1Oc1ccc(NCc2cccnc2)cc1CC(=O)Cc1nccs1
InChIInChI=1S/C25H22FN3O3S/c1-31-23-6-2-5-21(26)25(23)32-22-8-7-19(29-16-17-4-3-9-27-15-17)12-18(22)13-20(30)14-24-28-10-11-33-24/h2-12,15,29H,13-14,16H2,1H3
InChIKeyZQZLEDRRERPZDV-UHFFFAOYSA-N
XLogP5.44
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoro-6-methoxyphenoxy)-5-(pyridin-3-ylmethylamino)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
The IUPAC name of 1-[2-(2-fluoro-6-methoxyphenoxy)-5-(pyridin-3-ylmethylamino)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one (CID 58541608) is 1-[2-(2-fluoro-6-methoxyphenoxy)-5-(pyridin-3-ylmethylamino)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one.
What is the SMILES notation for 1-[2-(2-fluoro-6-methoxyphenoxy)-5-(pyridin-3-ylmethylamino)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
The canonical SMILES for 1-[2-(2-fluoro-6-methoxyphenoxy)-5-(pyridin-3-ylmethylamino)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one is COc1cccc(F)c1Oc1ccc(NCc2cccnc2)cc1CC(=O)Cc1nccs1.
What is the InChIKey of 1-[2-(2-fluoro-6-methoxyphenoxy)-5-(pyridin-3-ylmethylamino)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
The InChIKey is ZQZLEDRRERPZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-31-23-6-2-5-21(26)25(23)32-22-8-7-19(29-16-17-4-3-9-27-15-17)12-18(22)13-20(30)14-24-28-10-11-33-24/h2-12,15,29H,13-14,16H2,1H3.
What are the key properties of 1-[2-(2-fluoro-6-methoxyphenoxy)-5-(pyridin-3-ylmethylamino)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
1-[2-(2-fluoro-6-methoxyphenoxy)-5-(pyridin-3-ylmethylamino)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one has a molecular weight of 463.53 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoro-6-methoxyphenoxy)-5-(pyridin-3-ylmethylamino)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one is sourced from PubChem (CID 58541608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).