N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-propan-2-yloxybenzamide;hydrochloride

C22H27BrClN3O2S — CID 44930035

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-propan-2-yloxybenzamide;hydrochloride

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-propan-2-yloxybenzamide;hydrochloride (PubChem CID 44930035) has the molecular formula C22H27BrClN3O2S and a molecular weight of 512.90 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-propan-2-yloxybenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-propan-2-yloxybenzamide;hydrochloride
• PubChem CID: 44930035
• Molecular Formula: C22H27BrClN3O2S
• Molecular Weight: 512.90 g/mol
• Exact Mass: 511.07
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-propan-2-yloxybenzamide;hydrochloride
• SMILES: CC(C)Oc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl
• InChI: InChI=1S/C22H26BrN3O2S.ClH/c1-15(2)28-18-9-6-16(7-10-18)21(27)26(13-5-12-25(3)4)22-24-19-11-8-17(23)14-20(19)29-22;/h6-11,14-15H,5,12-13H2,1-4H3;1H
• InChIKey: DDIQRLJEGQCYPS-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.90
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-propan-2-yloxybenzamide;hydrochloride (CID 44930035) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-propan-2-yloxybenzamide;hydrochloride.

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

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-propan-2-yloxybenzamide;hydrochloride is CC(C)Oc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl.

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

The InChIKey is DDIQRLJEGQCYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2S.ClH/c1-15(2)28-18-9-6-16(7-10-18)21(27)26(13-5-12-25(3)4)22-24-19-11-8-17(23)14-20(19)29-22;/h6-11,14-15H,5,12-13H2,1-4H3;1H.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-propan-2-yloxybenzamide;hydrochloride has a molecular weight of 512.90 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-propan-2-yloxybenzamide;hydrochloride is sourced from PubChem (CID 44930035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).