methyl 4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate

C27H24F2N2O2S — CID 20699879

IUPACmethyl 4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)Cc2cncs2)cc1-c1ccccc1C
InChIInChI=1S/C27H24F2N2O2S/c1-18-5-3-4-6-24(18)26-11-19(7-8-25(26)27(32)33-2)14-31(16-23-13-30-17-34-23)15-20-9-21(28)12-22(29)10-20/h3-13,17H,14-16H2,1-2H3
InChIKeyDKJOSBWSOYLOOV-UHFFFAOYSA-N
MW478.56 g/mol
LogP6.39
Rot. Bonds8

About methyl 4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate

methyl 4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate (PubChem CID 20699879) has the molecular formula C27H24F2N2O2S and a molecular weight of 478.56 g/mol. Its IUPAC name is methyl 4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate
PubChem CID20699879
Molecular FormulaC27H24F2N2O2S
Molecular Weight478.56 g/mol
Exact Mass478.15
IUPAC Namemethyl 4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)Cc2cncs2)cc1-c1ccccc1C
InChIInChI=1S/C27H24F2N2O2S/c1-18-5-3-4-6-24(18)26-11-19(7-8-25(26)27(32)33-2)14-31(16-23-13-30-17-34-23)15-20-9-21(28)12-22(29)10-20/h3-13,17H,14-16H2,1-2H3
InChIKeyDKJOSBWSOYLOOV-UHFFFAOYSA-N
XLogP6.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate (CID 20699879) is methyl 4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)Cc2cncs2)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate?
The InChIKey is DKJOSBWSOYLOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O2S/c1-18-5-3-4-6-24(18)26-11-19(7-8-25(26)27(32)33-2)14-31(16-23-13-30-17-34-23)15-20-9-21(28)12-22(29)10-20/h3-13,17H,14-16H2,1-2H3.
What are the key properties of methyl 4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate?
methyl 4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate has a molecular weight of 478.56 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 20699879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).