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

C21H21FN2O3S — CID 58541166

IUPAC1-[5-(dimethylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
SMILESCOc1cccc(F)c1Oc1ccc(N(C)C)cc1CC(=O)Cc1nccs1
InChIInChI=1S/C21H21FN2O3S/c1-24(2)15-7-8-18(27-21-17(22)5-4-6-19(21)26-3)14(11-15)12-16(25)13-20-23-9-10-28-20/h4-11H,12-13H2,1-3H3
InChIKeyYTRSNCQRGDAGOT-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.50
Rot. Bonds8

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

1-[5-(dimethylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one (PubChem CID 58541166) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[5-(dimethylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-[5-(dimethylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
PubChem CID58541166
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name1-[5-(dimethylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
SMILESCOc1cccc(F)c1Oc1ccc(N(C)C)cc1CC(=O)Cc1nccs1
InChIInChI=1S/C21H21FN2O3S/c1-24(2)15-7-8-18(27-21-17(22)5-4-6-19(21)26-3)14(11-15)12-16(25)13-20-23-9-10-28-20/h4-11H,12-13H2,1-3H3
InChIKeyYTRSNCQRGDAGOT-UHFFFAOYSA-N
XLogP4.50
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-fluoro-2-tetradecoxyphenyl)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
CID 19923072
N-[2-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide
CID 19923175
2-(3-fluoro-4-tetradecoxyphenyl)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
CID 19923353
2-(2-dodecoxy-3-fluorophenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
CID 19923585
N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-4-tetradecoxyphenyl)acetamide
CID 19923804
2-(3-fluoro-4-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
CID 19924039
2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
CID 19924143
2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
CID 19924606
N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide
CID 19925009
2-(3-fluoro-2-tetradecoxyphenyl)-N-[4-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
CID 19925335
1-[5-Fluoro-2-(2-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541175
N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylsulfonylmethanesulfonamide
CID 58541201

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
The IUPAC name of 1-[5-(dimethylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one (CID 58541166) is 1-[5-(dimethylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one.
What is the SMILES notation for 1-[5-(dimethylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
The canonical SMILES for 1-[5-(dimethylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one is COc1cccc(F)c1Oc1ccc(N(C)C)cc1CC(=O)Cc1nccs1.
What is the InChIKey of 1-[5-(dimethylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
The InChIKey is YTRSNCQRGDAGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-24(2)15-7-8-18(27-21-17(22)5-4-6-19(21)26-3)14(11-15)12-16(25)13-20-23-9-10-28-20/h4-11H,12-13H2,1-3H3.
What are the key properties of 1-[5-(dimethylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
1-[5-(dimethylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one has a molecular weight of 400.48 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one is sourced from PubChem (CID 58541166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).