[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenyl)acetate

C22H21FN2O3S — CID 7758856

IUPAC[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenyl)acetate
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)Cc2ccc(F)cc2)cs1
InChIInChI=1S/C22H21FN2O3S/c1-14-4-9-20(10-15(14)2)25(16(3)26)22-24-19(13-29-22)12-28-21(27)11-17-5-7-18(23)8-6-17/h4-10,13H,11-12H2,1-3H3
InChIKeyLLHKNFWDMFLGQD-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.87
Rot. Bonds6

About [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenyl)acetate

[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenyl)acetate (PubChem CID 7758856) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenyl)acetate
PubChem CID7758856
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenyl)acetate
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)Cc2ccc(F)cc2)cs1
InChIInChI=1S/C22H21FN2O3S/c1-14-4-9-20(10-15(14)2)25(16(3)26)22-24-19(13-29-22)12-28-21(27)11-17-5-7-18(23)8-6-17/h4-10,13H,11-12H2,1-3H3
InChIKeyLLHKNFWDMFLGQD-UHFFFAOYSA-N
XLogP4.87
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenyl)acetate?
The IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenyl)acetate (CID 7758856) is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenyl)acetate?
The canonical SMILES for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenyl)acetate is CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)Cc2ccc(F)cc2)cs1.
What is the InChIKey of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenyl)acetate?
The InChIKey is LLHKNFWDMFLGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-14-4-9-20(10-15(14)2)25(16(3)26)22-24-19(13-29-22)12-28-21(27)11-17-5-7-18(23)8-6-17/h4-10,13H,11-12H2,1-3H3.
What are the key properties of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenyl)acetate?
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenyl)acetate has a molecular weight of 412.49 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 7758856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).