N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride

C22H20BrClN4O3S — CID 44909036

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride

N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride (PubChem CID 44909036) has the molecular formula C22H20BrClN4O3S and a molecular weight of 535.85 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
• PubChem CID: 44909036
• Molecular Formula: C22H20BrClN4O3S
• Molecular Weight: 535.85 g/mol
• Exact Mass: 534.01
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
• SMILES: Cl.O=C(C1COc2ccccc2O1)N(CCCn1ccnc1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C22H19BrN4O3S.ClH/c23-15-6-7-16-20(12-15)31-22(25-16)27(10-3-9-26-11-8-24-14-26)21(28)19-13-29-17-4-1-2-5-18(17)30-19;/h1-2,4-8,11-12,14,19H,3,9-10,13H2;1H
• InChIKey: ZUKBNKIYXJVODM-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.85
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride (CID 44909036) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride is Cl.O=C(C1COc2ccccc2O1)N(CCCn1ccnc1)c1nc2ccc(Br)cc2s1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?

The InChIKey is ZUKBNKIYXJVODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O3S.ClH/c23-15-6-7-16-20(12-15)31-22(25-16)27(10-3-9-26-11-8-24-14-26)21(28)19-13-29-17-4-1-2-5-18(17)30-19;/h1-2,4-8,11-12,14,19H,3,9-10,13H2;1H.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?

N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride has a molecular weight of 535.85 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride is sourced from PubChem (CID 44909036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).