2-(1,3-benzodioxol-5-yl)-N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide

C28H22FN3O4S — CID 1450426

About 2-(1,3-benzodioxol-5-yl)-N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 1450426) has the molecular formula C28H22FN3O4S and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 1450426
• Molecular Formula: C28H22FN3O4S
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.13
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide
• SMILES: Cc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C28H22FN3O4S/c1-16-26(31-28(37-16)30-25(33)13-17-2-9-23-24(12-17)36-15-35-23)20-5-8-22-19(14-20)10-11-32(22)27(34)18-3-6-21(29)7-4-18/h2-9,12,14H,10-11,13,15H2,1H3,(H,30,31,33)
• InChIKey: UMVLHQOWMJSCCC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide (CID 1450426) is 2-(1,3-benzodioxol-5-yl)-N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide is Cc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1.

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

The InChIKey is UMVLHQOWMJSCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O4S/c1-16-26(31-28(37-16)30-25(33)13-17-2-9-23-24(12-17)36-15-35-23)20-5-8-22-19(14-20)10-11-32(22)27(34)18-3-6-21(29)7-4-18/h2-9,12,14H,10-11,13,15H2,1H3,(H,30,31,33).

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

2-(1,3-benzodioxol-5-yl)-N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 515.57 g/mol, XLogP of 5.37, 5 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-yl)-N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 1450426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).