2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide

C21H21F2N3O3S — CID 41107332

About 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide

2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 41107332) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
• PubChem CID: 41107332
• Molecular Formula: C21H21F2N3O3S
• Molecular Weight: 433.48 g/mol
• Exact Mass: 433.13
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
• SMILES: CN(C)CCCN(C(=O)Cc1ccc2c(c1)OCO2)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C21H21F2N3O3S/c1-25(2)6-3-7-26(21-24-20-15(23)10-14(22)11-18(20)30-21)19(27)9-13-4-5-16-17(8-13)29-12-28-16/h4-5,8,10-11H,3,6-7,9,12H2,1-2H3
• InChIKey: UXPQOQMPFXDPPR-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.48
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide (CID 41107332) is 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide is CN(C)CCCN(C(=O)Cc1ccc2c(c1)OCO2)c1nc2c(F)cc(F)cc2s1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide?

The InChIKey is UXPQOQMPFXDPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c1-25(2)6-3-7-26(21-24-20-15(23)10-14(22)11-18(20)30-21)19(27)9-13-4-5-16-17(8-13)29-12-28-16/h4-5,8,10-11H,3,6-7,9,12H2,1-2H3.

What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide?

2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 433.48 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 41107332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).