4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride

C27H26ClN3O4S — CID 24892069

About 4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride

4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride (PubChem CID 24892069) has the molecular formula C27H26ClN3O4S and a molecular weight of 524.04 g/mol. Its IUPAC name is 4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
• PubChem CID: 24892069
• Molecular Formula: C27H26ClN3O4S
• Molecular Weight: 524.04 g/mol
• Exact Mass: 523.13
• IUPAC Name: 4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
• SMILES: CN(C)CCCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2cc3c(cc2s1)OCO3.Cl
• InChI: InChI=1S/C27H25N3O4S.ClH/c1-29(2)13-6-14-30(27-28-21-15-22-23(34-17-33-22)16-24(21)35-27)26(32)20-11-9-19(10-12-20)25(31)18-7-4-3-5-8-18;/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3;1H
• InChIKey: YAQYKKBXXMTKSZ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 71.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.04
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?

The IUPAC name of 4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride (CID 24892069) is 4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride.

What is the SMILES notation for 4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?

The canonical SMILES for 4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride is CN(C)CCCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2cc3c(cc2s1)OCO3.Cl.

What is the InChIKey of 4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?

The InChIKey is YAQYKKBXXMTKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S.ClH/c1-29(2)13-6-14-30(27-28-21-15-22-23(34-17-33-22)16-24(21)35-27)26(32)20-11-9-19(10-12-20)25(31)18-7-4-3-5-8-18;/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3;1H.

What are the key properties of 4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?

4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride has a molecular weight of 524.04 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride is sourced from PubChem (CID 24892069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).