N-[4-[2,3-difluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide

C22H15F5N4O3S — CID 44594710

About N-[4-[2,3-difluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide

N-[4-[2,3-difluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide (PubChem CID 44594710) has the molecular formula C22H15F5N4O3S and a molecular weight of 510.44 g/mol. Its IUPAC name is N-[4-[2,3-difluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[2,3-difluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide
• PubChem CID: 44594710
• Molecular Formula: C22H15F5N4O3S
• Molecular Weight: 510.44 g/mol
• Exact Mass: 510.08
• IUPAC Name: N-[4-[2,3-difluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide
• SMILES: Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(C(F)(F)F)cc(F)c4F)cs3)cccc2n(C)c1=O
• InChI: InChI=1S/C22H15F5N4O3S/c1-30-15-5-3-4-10(17(15)19(33)31(2)21(30)34)6-16(32)29-20-28-14(9-35-20)12-7-11(22(25,26)27)8-13(23)18(12)24/h3-5,7-9H,6H2,1-2H3,(H,28,29,32)
• InChIKey: CODQUJUBBOARGC-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.44
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,3-difluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?

The IUPAC name of N-[4-[2,3-difluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide (CID 44594710) is N-[4-[2,3-difluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide.

What is the SMILES notation for N-[4-[2,3-difluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?

The canonical SMILES for N-[4-[2,3-difluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide is Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(C(F)(F)F)cc(F)c4F)cs3)cccc2n(C)c1=O.

What is the InChIKey of N-[4-[2,3-difluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?

The InChIKey is CODQUJUBBOARGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4O3S/c1-30-15-5-3-4-10(17(15)19(33)31(2)21(30)34)6-16(32)29-20-28-14(9-35-20)12-7-11(22(25,26)27)8-13(23)18(12)24/h3-5,7-9H,6H2,1-2H3,(H,28,29,32).

What are the key properties of N-[4-[2,3-difluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?

N-[4-[2,3-difluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide has a molecular weight of 510.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,3-difluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide is sourced from PubChem (CID 44594710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).