N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide

C21H17ClN2O5S — CID 34809182

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 34809182) has the molecular formula C21H17ClN2O5S and a molecular weight of 444.90 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide
• PubChem CID: 34809182
• Molecular Formula: C21H17ClN2O5S
• Molecular Weight: 444.90 g/mol
• Exact Mass: 444.05
• IUPAC Name: N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide
• SMILES: CC(=O)c1cc2c(cc1NC(=O)Cc1csc(COc3ccc(Cl)cc3)n1)OCO2
• InChI: InChI=1S/C21H17ClN2O5S/c1-12(25)16-7-18-19(29-11-28-18)8-17(16)24-20(26)6-14-10-30-21(23-14)9-27-15-4-2-13(22)3-5-15/h2-5,7-8,10H,6,9,11H2,1H3,(H,24,26)
• InChIKey: QSUKNRZGDUAWSZ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.90
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide?

The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide (CID 34809182) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide is CC(=O)c1cc2c(cc1NC(=O)Cc1csc(COc3ccc(Cl)cc3)n1)OCO2.

What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide?

The InChIKey is QSUKNRZGDUAWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5S/c1-12(25)16-7-18-19(29-11-28-18)8-17(16)24-20(26)6-14-10-30-21(23-14)9-27-15-4-2-13(22)3-5-15/h2-5,7-8,10H,6,9,11H2,1H3,(H,24,26).

What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide?

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 444.90 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 34809182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).