2-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide

C22H23F2N3OS — CID 9233898

IUPAC2-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CN(C)Cc2nc(-c3c(F)cccc3F)cs2)c(C)c1
InChIInChI=1S/C22H23F2N3OS/c1-13-8-14(2)22(15(3)9-13)26-19(28)10-27(4)11-20-25-18(12-29-20)21-16(23)6-5-7-17(21)24/h5-9,12H,10-11H2,1-4H3,(H,26,28)
InChIKeyHKBCSGSRLYSTSJ-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.08
Rot. Bonds6

About 2-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide

2-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 9233898) has the molecular formula C22H23F2N3OS and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID9233898
Molecular FormulaC22H23F2N3OS
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name2-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CN(C)Cc2nc(-c3c(F)cccc3F)cs2)c(C)c1
InChIInChI=1S/C22H23F2N3OS/c1-13-8-14(2)22(15(3)9-13)26-19(28)10-27(4)11-20-25-18(12-29-20)21-16(23)6-5-7-17(21)24/h5-9,12H,10-11H2,1-4H3,(H,26,28)
InChIKeyHKBCSGSRLYSTSJ-UHFFFAOYSA-N
XLogP5.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide (CID 9233898) is 2-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CN(C)Cc2nc(-c3c(F)cccc3F)cs2)c(C)c1.
What is the InChIKey of 2-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is HKBCSGSRLYSTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3OS/c1-13-8-14(2)22(15(3)9-13)26-19(28)10-27(4)11-20-25-18(12-29-20)21-16(23)6-5-7-17(21)24/h5-9,12H,10-11H2,1-4H3,(H,26,28).
What are the key properties of 2-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
2-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 415.51 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 9233898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).