[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

C22H21FN2O4S — CID 55472685

IUPAC[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2cccc(C(=O)OCC(=O)N(C)Cc3ccc(F)cc3)c2)cs1
InChIInChI=1S/C22H21FN2O4S/c1-15-24-19(14-30-15)12-28-20-5-3-4-17(10-20)22(27)29-13-21(26)25(2)11-16-6-8-18(23)9-7-16/h3-10,14H,11-13H2,1-2H3
InChIKeyLVEGVBWLAVDBDG-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.99
Rot. Bonds8

About [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 55472685) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
PubChem CID55472685
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2cccc(C(=O)OCC(=O)N(C)Cc3ccc(F)cc3)c2)cs1
InChIInChI=1S/C22H21FN2O4S/c1-15-24-19(14-30-15)12-28-20-5-3-4-17(10-20)22(27)29-13-21(26)25(2)11-16-6-8-18(23)9-7-16/h3-10,14H,11-13H2,1-2H3
InChIKeyLVEGVBWLAVDBDG-UHFFFAOYSA-N
XLogP3.99
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate
CID 30992535
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[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 18080610
[2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 39868886
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CID 110718196
N-[1-(4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
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(2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid
CID 97324502
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 43034541
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46646103
N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 55472685) is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is Cc1nc(COc2cccc(C(=O)OCC(=O)N(C)Cc3ccc(F)cc3)c2)cs1.
What is the InChIKey of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The InChIKey is LVEGVBWLAVDBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-15-24-19(14-30-15)12-28-20-5-3-4-17(10-20)22(27)29-13-21(26)25(2)11-16-6-8-18(23)9-7-16/h3-10,14H,11-13H2,1-2H3.
What are the key properties of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate has a molecular weight of 428.49 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 55472685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).