N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride

C24H30ClN3O3S — CID 44927043

About N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride (PubChem CID 44927043) has the molecular formula C24H30ClN3O3S and a molecular weight of 476.04 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
• PubChem CID: 44927043
• Molecular Formula: C24H30ClN3O3S
• Molecular Weight: 476.04 g/mol
• Exact Mass: 475.17
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)C1COc2ccccc2O1)c1nc2cc(C)cc(C)c2s1.Cl
• InChI: InChI=1S/C24H29N3O3S.ClH/c1-5-26(6-2)11-12-27(24-25-18-14-16(3)13-17(4)22(18)31-24)23(28)21-15-29-19-9-7-8-10-20(19)30-21;/h7-10,13-14,21H,5-6,11-12,15H2,1-4H3;1H
• InChIKey: ZUFIGWJFFAUXGK-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.04
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride (CID 44927043) is N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride is CCN(CC)CCN(C(=O)C1COc2ccccc2O1)c1nc2cc(C)cc(C)c2s1.Cl.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?

The InChIKey is ZUFIGWJFFAUXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S.ClH/c1-5-26(6-2)11-12-27(24-25-18-14-16(3)13-17(4)22(18)31-24)23(28)21-15-29-19-9-7-8-10-20(19)30-21;/h7-10,13-14,21H,5-6,11-12,15H2,1-4H3;1H.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?

N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride has a molecular weight of 476.04 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride is sourced from PubChem (CID 44927043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).