2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide

C23H25N3O5S — CID 55446124

About 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide

2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 55446124) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 55446124
• Molecular Formula: C23H25N3O5S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.15
• IUPAC Name: 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: CCN(CC(=O)Nc1nc(-c2ccc(OC)cc2OC)cs1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N3O5S/c1-4-26(11-15-5-8-19-21(9-15)31-14-30-19)12-22(27)25-23-24-18(13-32-23)17-7-6-16(28-2)10-20(17)29-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,24,25,27)
• InChIKey: KIZCXTICCNWCCH-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide (CID 55446124) is 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide is CCN(CC(=O)Nc1nc(-c2ccc(OC)cc2OC)cs1)Cc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide?

The InChIKey is KIZCXTICCNWCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-4-26(11-15-5-8-19-21(9-15)31-14-30-19)12-22(27)25-23-24-18(13-32-23)17-7-6-16(28-2)10-20(17)29-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,24,25,27).

What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide?

2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 455.54 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 55446124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).