(3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H21N3O3S — CID 7577319

About (3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7577319) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 7577319
• Molecular Formula: C20H21N3O3S
• Molecular Weight: 383.47 g/mol
• Exact Mass: 383.13
• IUPAC Name: (3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CN(C)CCN(C(=O)[C@H]1COc2ccccc2O1)c1nc2ccccc2s1
• InChI: InChI=1S/C20H21N3O3S/c1-22(2)11-12-23(20-21-14-7-3-6-10-18(14)27-20)19(24)17-13-25-15-8-4-5-9-16(15)26-17/h3-10,17H,11-13H2,1-2H3/t17-/m1/s1
• InChIKey: BHOLHKWOCJDTTR-QGZVFWFLSA-N
• XLogP: 3.03
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.47
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7577319) is (3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(C)CCN(C(=O)[C@H]1COc2ccccc2O1)c1nc2ccccc2s1.

What is the InChIKey of (3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is BHOLHKWOCJDTTR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-22(2)11-12-23(20-21-14-7-3-6-10-18(14)27-20)19(24)17-13-25-15-8-4-5-9-16(15)26-17/h3-10,17H,11-13H2,1-2H3/t17-/m1/s1.

What are the key properties of (3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7577319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).