N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C25H22N2O3S — CID 4665422

About N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 4665422) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 4665422
• Molecular Formula: C25H22N2O3S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.14
• IUPAC Name: N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1cc(C)c2nc(N(Cc3ccccc3)C(=O)C3COc4ccccc4O3)sc2c1
• InChI: InChI=1S/C25H22N2O3S/c1-16-12-17(2)23-22(13-16)31-25(26-23)27(14-18-8-4-3-5-9-18)24(28)21-15-29-19-10-6-7-11-20(19)30-21/h3-13,21H,14-15H2,1-2H3
• InChIKey: HUFCBXYESACUQN-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 4665422) is N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cc(C)c2nc(N(Cc3ccccc3)C(=O)C3COc4ccccc4O3)sc2c1.

What is the InChIKey of N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is HUFCBXYESACUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-16-12-17(2)23-22(13-16)31-25(26-23)27(14-18-8-4-3-5-9-18)24(28)21-15-29-19-10-6-7-11-20(19)30-21/h3-13,21H,14-15H2,1-2H3.

What are the key properties of N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 4665422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).