N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C24H22FN3O4S2 — CID 25071239

About N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 25071239) has the molecular formula C24H22FN3O4S2 and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• PubChem CID: 25071239
• Molecular Formula: C24H22FN3O4S2
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.10
• IUPAC Name: N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• SMILES: Cc1nc(C(=O)N2CSC[C@H]2CNC(=O)c2cccc3c2OCCO3)c(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C24H22FN3O4S2/c1-14-27-20(22(34-14)15-5-7-16(25)8-6-15)24(30)28-13-33-12-17(28)11-26-23(29)18-3-2-4-19-21(18)32-10-9-31-19/h2-8,17H,9-13H2,1H3,(H,26,29)/t17-/m1/s1
• InChIKey: XEAOUNFSEQZIPB-QGZVFWFLSA-N
• XLogP: 3.97
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The IUPAC name of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 25071239) is N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

What is the SMILES notation for N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The canonical SMILES for N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is Cc1nc(C(=O)N2CSC[C@H]2CNC(=O)c2cccc3c2OCCO3)c(-c2ccc(F)cc2)s1.

What is the InChIKey of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The InChIKey is XEAOUNFSEQZIPB-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H22FN3O4S2/c1-14-27-20(22(34-14)15-5-7-16(25)8-6-15)24(30)28-13-33-12-17(28)11-26-23(29)18-3-2-4-19-21(18)32-10-9-31-19/h2-8,17H,9-13H2,1H3,(H,26,29)/t17-/m1/s1.

What are the key properties of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 25071239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).