N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride

C25H32ClN3O4S — CID 44926504

About N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride (PubChem CID 44926504) has the molecular formula C25H32ClN3O4S and a molecular weight of 506.07 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride
• PubChem CID: 44926504
• Molecular Formula: C25H32ClN3O4S
• Molecular Weight: 506.07 g/mol
• Exact Mass: 505.18
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccc(OC(C)C)cc1)c1nc2cc3c(cc2s1)OCCO3.Cl
• InChI: InChI=1S/C25H31N3O4S.ClH/c1-5-27(6-2)11-12-28(24(29)18-7-9-19(10-8-18)32-17(3)4)25-26-20-15-21-22(16-23(20)33-25)31-14-13-30-21;/h7-10,15-17H,5-6,11-14H2,1-4H3;1H
• InChIKey: SHHDZKJCFIGXFJ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.07
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride (CID 44926504) is N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(OC(C)C)cc1)c1nc2cc3c(cc2s1)OCCO3.Cl.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride?

The InChIKey is SHHDZKJCFIGXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S.ClH/c1-5-27(6-2)11-12-28(24(29)18-7-9-19(10-8-18)32-17(3)4)25-26-20-15-21-22(16-23(20)33-25)31-14-13-30-21;/h7-10,15-17H,5-6,11-14H2,1-4H3;1H.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride?

N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride has a molecular weight of 506.07 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride is sourced from PubChem (CID 44926504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).