N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H27N3O5S — CID 43964079

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43964079) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 43964079
• Molecular Formula: C23H27N3O5S
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.17
• IUPAC Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1cc2nc(N(CCCN(C)C)C(=O)C3COc4ccccc4O3)sc2cc1OC
• InChI: InChI=1S/C23H27N3O5S/c1-25(2)10-7-11-26(22(27)20-14-30-16-8-5-6-9-17(16)31-20)23-24-15-12-18(28-3)19(29-4)13-21(15)32-23/h5-6,8-9,12-13,20H,7,10-11,14H2,1-4H3
• InChIKey: CDSWHPQABOIYKC-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 73.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43964079) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cc2nc(N(CCCN(C)C)C(=O)C3COc4ccccc4O3)sc2cc1OC.

What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is CDSWHPQABOIYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-25(2)10-7-11-26(22(27)20-14-30-16-8-5-6-9-17(16)31-20)23-24-15-12-18(28-3)19(29-4)13-21(15)32-23/h5-6,8-9,12-13,20H,7,10-11,14H2,1-4H3.

What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43964079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).