1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-morpholin-4-ylpentan-2-one

C29H33FN2O6S — CID 58541252

IUPAC1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-morpholin-4-ylpentan-2-one
SMILESCOc1cccc(Oc2ccc(F)cc2CC(=O)Cc2nc(CC(=O)CCCN3CCOCC3)cs2)c1OC
InChIInChI=1S/C29H33FN2O6S/c1-35-26-6-3-7-27(29(26)36-2)38-25-9-8-21(30)15-20(25)16-24(34)18-28-31-22(19-39-28)17-23(33)5-4-10-32-11-13-37-14-12-32/h3,6-9,15,19H,4-5,10-14,16-18H2,1-2H3
InChIKeyLMGNJDDZJSRMGU-UHFFFAOYSA-N
MW556.66 g/mol
LogP4.67
Rot. Bonds14

About 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-morpholin-4-ylpentan-2-one

1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-morpholin-4-ylpentan-2-one (PubChem CID 58541252) has the molecular formula C29H33FN2O6S and a molecular weight of 556.66 g/mol. Its IUPAC name is 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-morpholin-4-ylpentan-2-one.

Molecular Properties

Compound Name1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-morpholin-4-ylpentan-2-one
PubChem CID58541252
Molecular FormulaC29H33FN2O6S
Molecular Weight556.66 g/mol
Exact Mass556.20
IUPAC Name1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-morpholin-4-ylpentan-2-one
SMILESCOc1cccc(Oc2ccc(F)cc2CC(=O)Cc2nc(CC(=O)CCCN3CCOCC3)cs2)c1OC
InChIInChI=1S/C29H33FN2O6S/c1-35-26-6-3-7-27(29(26)36-2)38-25-9-8-21(30)15-20(25)16-24(34)18-28-31-22(19-39-28)17-23(33)5-4-10-32-11-13-37-14-12-32/h3,6-9,15,19H,4-5,10-14,16-18H2,1-2H3
InChIKeyLMGNJDDZJSRMGU-UHFFFAOYSA-N
XLogP4.67
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-({2-[(2,6-Dimethoxyphenoxy)methyl]-1,3-thiazol-4-YL}methyl)-2-fluoro-N-[2-(morpholin-4-YL)ethyl]benzamide
CID 46009447
N-({2-[(2,6-Dimethoxyphenoxy)methyl]-1,3-thiazol-4-YL}methyl)-2-fluoro-N-(2-methylpropyl)benzamide
CID 46009458
N-({2-[(2,6-Dimethoxyphenoxy)methyl]-1,3-thiazol-4-YL}methyl)-2-fluoro-N-(2-methoxyethyl)benzamide
CID 46009472
N-({2-[(2,6-Dimethoxyphenoxy)methyl]-1,3-thiazol-4-YL}methyl)-2-fluoro-N-(3-methoxypropyl)benzamide
CID 46009526
2-[2-[3-[2-(2,3-Dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
CID 58541151
Methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate
CID 58541152
1-[2-[3-[2-(2,3-Dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-methoxybutan-1-one
CID 58541164
Methyl 4-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoate
CID 58541171
2-[2-[3-[5-Fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
CID 58541234
1-[2-(2,3-Dimethoxyphenoxy)-4,5-difluorophenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541241
1-[2-(2-Fluoro-6-methoxyphenoxy)-4-methoxyphenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541305
N-ethyl-2-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetamide
CID 58541311

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-morpholin-4-ylpentan-2-one?
The IUPAC name of 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-morpholin-4-ylpentan-2-one (CID 58541252) is 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-morpholin-4-ylpentan-2-one.
What is the SMILES notation for 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-morpholin-4-ylpentan-2-one?
The canonical SMILES for 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-morpholin-4-ylpentan-2-one is COc1cccc(Oc2ccc(F)cc2CC(=O)Cc2nc(CC(=O)CCCN3CCOCC3)cs2)c1OC.
What is the InChIKey of 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-morpholin-4-ylpentan-2-one?
The InChIKey is LMGNJDDZJSRMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O6S/c1-35-26-6-3-7-27(29(26)36-2)38-25-9-8-21(30)15-20(25)16-24(34)18-28-31-22(19-39-28)17-23(33)5-4-10-32-11-13-37-14-12-32/h3,6-9,15,19H,4-5,10-14,16-18H2,1-2H3.
What are the key properties of 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-morpholin-4-ylpentan-2-one?
1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-morpholin-4-ylpentan-2-one has a molecular weight of 556.66 g/mol, XLogP of 4.67, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-morpholin-4-ylpentan-2-one is sourced from PubChem (CID 58541252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).