3,4-difluoro-N-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide

C23H21F2N3O2S — CID 3226579

About 3,4-difluoro-N-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide

3,4-difluoro-N-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide (PubChem CID 3226579) has the molecular formula C23H21F2N3O2S and a molecular weight of 441.50 g/mol. Its IUPAC name is 3,4-difluoro-N-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-N-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide
• PubChem CID: 3226579
• Molecular Formula: C23H21F2N3O2S
• Molecular Weight: 441.50 g/mol
• Exact Mass: 441.13
• IUPAC Name: 3,4-difluoro-N-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide
• SMILES: CCC(C)C(=O)N1CCc2cc(-c3csc(NC(=O)c4ccc(F)c(F)c4)n3)ccc21
• InChI: InChI=1S/C23H21F2N3O2S/c1-3-13(2)22(30)28-9-8-15-10-14(5-7-20(15)28)19-12-31-23(26-19)27-21(29)16-4-6-17(24)18(25)11-16/h4-7,10-13H,3,8-9H2,1-2H3,(H,26,27,29)
• InChIKey: DIWBFTVTGFQUGW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.50
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 3,4-difluoro-N-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide (CID 3226579) is 3,4-difluoro-N-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 3,4-difluoro-N-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 3,4-difluoro-N-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide is CCC(C)C(=O)N1CCc2cc(-c3csc(NC(=O)c4ccc(F)c(F)c4)n3)ccc21.

What is the InChIKey of 3,4-difluoro-N-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide?

The InChIKey is DIWBFTVTGFQUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O2S/c1-3-13(2)22(30)28-9-8-15-10-14(5-7-20(15)28)19-12-31-23(26-19)27-21(29)16-4-6-17(24)18(25)11-16/h4-7,10-13H,3,8-9H2,1-2H3,(H,26,27,29).

What are the key properties of 3,4-difluoro-N-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide?

3,4-difluoro-N-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 441.50 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-N-[4-[1-(2-methylbutanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 3226579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).