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

C22H25N3O3S — CID 7577414

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

(3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7577414) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 7577414
• Molecular Formula: C22H25N3O3S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.16
• IUPAC Name: (3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CCN(CC)CCN(C(=O)[C@H]1COc2ccccc2O1)c1nc2ccccc2s1
• InChI: InChI=1S/C22H25N3O3S/c1-3-24(4-2)13-14-25(22-23-16-9-5-8-12-20(16)29-22)21(26)19-15-27-17-10-6-7-11-18(17)28-19/h5-12,19H,3-4,13-15H2,1-2H3/t19-/m1/s1
• InChIKey: RZUSSDDYNWEABL-LJQANCHMSA-N
• XLogP: 3.81
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	3.81
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-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7577414) is (3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

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

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

The InChIKey is RZUSSDDYNWEABL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-3-24(4-2)13-14-25(22-23-16-9-5-8-12-20(16)29-22)21(26)19-15-27-17-10-6-7-11-18(17)28-19/h5-12,19H,3-4,13-15H2,1-2H3/t19-/m1/s1.

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

(3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.81, 7 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-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7577414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).