N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide

C21H22N4O6S2 — CID 24651611

About N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide (PubChem CID 24651611) has the molecular formula C21H22N4O6S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide.

Molecular Properties

• Compound Name: N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
• PubChem CID: 24651611
• Molecular Formula: C21H22N4O6S2
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.10
• IUPAC Name: N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
• SMILES: CC(=O)Nc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3ccc4c(c3)OCCCO4)sc2c1
• InChI: InChI=1S/C21H22N4O6S2/c1-13(26)22-14-4-6-16-19(10-14)32-21(23-16)24-20(27)12-25(2)33(28,29)15-5-7-17-18(11-15)31-9-3-8-30-17/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,22,26)(H,23,24,27)
• InChIKey: LQUSOQYXLKHTBK-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide?

The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide (CID 24651611) is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide.

What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide?

The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide is CC(=O)Nc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3ccc4c(c3)OCCCO4)sc2c1.

What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide?

The InChIKey is LQUSOQYXLKHTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S2/c1-13(26)22-14-4-6-16-19(10-14)32-21(23-16)24-20(27)12-25(2)33(28,29)15-5-7-17-18(11-15)31-9-3-8-30-17/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,22,26)(H,23,24,27).

What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide?

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide has a molecular weight of 490.56 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide is sourced from PubChem (CID 24651611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).