N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride

C22H21ClF2N4O3S — CID 44931485

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride (PubChem CID 44931485) has the molecular formula C22H21ClF2N4O3S and a molecular weight of 494.95 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
• PubChem CID: 44931485
• Molecular Formula: C22H21ClF2N4O3S
• Molecular Weight: 494.95 g/mol
• Exact Mass: 494.10
• IUPAC Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
• SMILES: CN(C)CCCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2c(F)cc(F)cc2s1.Cl
• InChI: InChI=1S/C22H20F2N4O3S.ClH/c1-26(2)8-5-9-27(22-25-19-16(24)10-13(23)11-17(19)32-22)18(29)12-28-20(30)14-6-3-4-7-15(14)21(28)31;/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3;1H
• InChIKey: KCOMAMABGPBGMI-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.95
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride (CID 44931485) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride.

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

The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride is CN(C)CCCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2c(F)cc(F)cc2s1.Cl.

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

The InChIKey is KCOMAMABGPBGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3S.ClH/c1-26(2)8-5-9-27(22-25-19-16(24)10-13(23)11-17(19)32-22)18(29)12-28-20(30)14-6-3-4-7-15(14)21(28)31;/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3;1H.

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride has a molecular weight of 494.95 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 44931485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).