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

C20H18FN3O3S — CID 24594736

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

2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 24594736) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 24594736
• Molecular Formula: C20H18FN3O3S
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.11
• IUPAC Name: 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: CN(CC(=O)Nc1nc(-c2ccc(F)cc2)cs1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18FN3O3S/c1-24(9-13-2-7-17-18(8-13)27-12-26-17)10-19(25)23-20-22-16(11-28-20)14-3-5-15(21)6-4-14/h2-8,11H,9-10,12H2,1H3,(H,22,23,25)
• InChIKey: ONDHOFOIQLDLCQ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (CID 24594736) is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide is CN(CC(=O)Nc1nc(-c2ccc(F)cc2)cs1)Cc1ccc2c(c1)OCO2.

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

The InChIKey is ONDHOFOIQLDLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-24(9-13-2-7-17-18(8-13)27-12-26-17)10-19(25)23-20-22-16(11-28-20)14-3-5-15(21)6-4-14/h2-8,11H,9-10,12H2,1H3,(H,22,23,25).

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

2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 399.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 24594736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).