N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H18N2O5S — CID 3701110

About N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3701110) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 3701110
• Molecular Formula: C20H18N2O5S
• Molecular Weight: 398.44 g/mol
• Exact Mass: 398.09
• IUPAC Name: N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1ccc(-c2csc(NC(=O)C3COc4ccccc4O3)n2)cc1OC
• InChI: InChI=1S/C20H18N2O5S/c1-24-14-8-7-12(9-17(14)25-2)13-11-28-20(21-13)22-19(23)18-10-26-15-5-3-4-6-16(15)27-18/h3-9,11,18H,10H2,1-2H3,(H,21,22,23)
• InChIKey: SQDOIOFHYQZUBB-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.44
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3701110) is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(-c2csc(NC(=O)C3COc4ccccc4O3)n2)cc1OC.

What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is SQDOIOFHYQZUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-24-14-8-7-12(9-17(14)25-2)13-11-28-20(21-13)22-19(23)18-10-26-15-5-3-4-6-16(15)27-18/h3-9,11,18H,10H2,1-2H3,(H,21,22,23).

What are the key properties of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3701110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).