N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1a,6b-dihydrooxireno[2,3-b][1]benzofuran-6-carboxamide

C26H24FN3O4S — CID 118753470

About N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1a,6b-dihydrooxireno[2,3-b][1]benzofuran-6-carboxamide

N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1a,6b-dihydrooxireno[2,3-b][1]benzofuran-6-carboxamide (PubChem CID 118753470) has the molecular formula C26H24FN3O4S and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1a,6b-dihydrooxireno[2,3-b][1]benzofuran-6-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1a,6b-dihydrooxireno[2,3-b][1]benzofuran-6-carboxamide
• PubChem CID: 118753470
• Molecular Formula: C26H24FN3O4S
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.15
• IUPAC Name: N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1a,6b-dihydrooxireno[2,3-b][1]benzofuran-6-carboxamide
• SMILES: Cc1nc(C(=O)N2CCCCC2CNC(=O)c2cccc3c2C2OC2O3)c(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C26H24FN3O4S/c1-14-29-21(23(35-14)15-8-10-16(27)11-9-15)25(32)30-12-3-2-5-17(30)13-28-24(31)18-6-4-7-19-20(18)22-26(33-19)34-22/h4,6-11,17,22,26H,2-3,5,12-13H2,1H3,(H,28,31)
• InChIKey: DPVAHVQLBOHLGD-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 84.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1a,6b-dihydrooxireno[2,3-b][1]benzofuran-6-carboxamide?

The IUPAC name of N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1a,6b-dihydrooxireno[2,3-b][1]benzofuran-6-carboxamide (CID 118753470) is N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1a,6b-dihydrooxireno[2,3-b][1]benzofuran-6-carboxamide.

What is the SMILES notation for N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1a,6b-dihydrooxireno[2,3-b][1]benzofuran-6-carboxamide?

The canonical SMILES for N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1a,6b-dihydrooxireno[2,3-b][1]benzofuran-6-carboxamide is Cc1nc(C(=O)N2CCCCC2CNC(=O)c2cccc3c2C2OC2O3)c(-c2ccc(F)cc2)s1.

What is the InChIKey of N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1a,6b-dihydrooxireno[2,3-b][1]benzofuran-6-carboxamide?

The InChIKey is DPVAHVQLBOHLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4S/c1-14-29-21(23(35-14)15-8-10-16(27)11-9-15)25(32)30-12-3-2-5-17(30)13-28-24(31)18-6-4-7-19-20(18)22-26(33-19)34-22/h4,6-11,17,22,26H,2-3,5,12-13H2,1H3,(H,28,31).

What are the key properties of N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1a,6b-dihydrooxireno[2,3-b][1]benzofuran-6-carboxamide?

N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1a,6b-dihydrooxireno[2,3-b][1]benzofuran-6-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1a,6b-dihydrooxireno[2,3-b][1]benzofuran-6-carboxamide is sourced from PubChem (CID 118753470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).