N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride

C23H27Cl2N3O3S — CID 44929237

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride (PubChem CID 44929237) has the molecular formula C23H27Cl2N3O3S and a molecular weight of 496.46 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
• PubChem CID: 44929237
• Molecular Formula: C23H27Cl2N3O3S
• Molecular Weight: 496.46 g/mol
• Exact Mass: 495.12
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)C1COc2ccccc2O1)c1nc2c(C)cc(Cl)cc2s1.Cl
• InChI: InChI=1S/C23H26ClN3O3S.ClH/c1-4-26(5-2)10-11-27(23-25-21-15(3)12-16(24)13-20(21)31-23)22(28)19-14-29-17-8-6-7-9-18(17)30-19;/h6-9,12-13,19H,4-5,10-11,14H2,1-3H3;1H
• InChIKey: PJCNASDUFQNJBO-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.46
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride (CID 44929237) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride is CCN(CC)CCN(C(=O)C1COc2ccccc2O1)c1nc2c(C)cc(Cl)cc2s1.Cl.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?

The InChIKey is PJCNASDUFQNJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S.ClH/c1-4-26(5-2)10-11-27(23-25-21-15(3)12-16(24)13-20(21)31-23)22(28)19-14-29-17-8-6-7-9-18(17)30-19;/h6-9,12-13,19H,4-5,10-11,14H2,1-3H3;1H.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride has a molecular weight of 496.46 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride is sourced from PubChem (CID 44929237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).