2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide

C22H24ClN3O3S — CID 41345870

About 2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide

2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide (PubChem CID 41345870) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
• PubChem CID: 41345870
• Molecular Formula: C22H24ClN3O3S
• Molecular Weight: 445.97 g/mol
• Exact Mass: 445.12
• IUPAC Name: 2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
• SMILES: CCN(CC)CCN(C(=O)c1ccccc1Cl)c1nc2cc3c(cc2s1)OCCO3
• InChI: InChI=1S/C22H24ClN3O3S/c1-3-25(4-2)9-10-26(21(27)15-7-5-6-8-16(15)23)22-24-17-13-18-19(14-20(17)30-22)29-12-11-28-18/h5-8,13-14H,3-4,9-12H2,1-2H3
• InChIKey: NZGQOAKBLUOQIZ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.97
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide (CID 41345870) is 2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide is CCN(CC)CCN(C(=O)c1ccccc1Cl)c1nc2cc3c(cc2s1)OCCO3.

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

The InChIKey is NZGQOAKBLUOQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-3-25(4-2)9-10-26(21(27)15-7-5-6-8-16(15)23)22-24-17-13-18-19(14-20(17)30-22)29-12-11-28-18/h5-8,13-14H,3-4,9-12H2,1-2H3.

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

2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide has a molecular weight of 445.97 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41345870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).