N-[[2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide

C25H23FN4O3S — CID 74380340

About N-[[2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide

N-[[2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide (PubChem CID 74380340) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[[2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
• PubChem CID: 74380340
• Molecular Formula: C25H23FN4O3S
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.15
• IUPAC Name: N-[[2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
• SMILES: Nc1nc(C(=O)N2C(CNC(=O)c3cccc4c3CCO4)CC3CC32)c(-c2cccc(F)c2)s1
• InChI: InChI=1S/C25H23FN4O3S/c26-15-4-1-3-13(9-15)22-21(29-25(27)34-22)24(32)30-16(10-14-11-19(14)30)12-28-23(31)18-5-2-6-20-17(18)7-8-33-20/h1-6,9,14,16,19H,7-8,10-12H2,(H2,27,29)(H,28,31)
• InChIKey: CJTMBFBFOHCHNN-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?

The IUPAC name of N-[[2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide (CID 74380340) is N-[[2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide.

What is the SMILES notation for N-[[2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?

The canonical SMILES for N-[[2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide is Nc1nc(C(=O)N2C(CNC(=O)c3cccc4c3CCO4)CC3CC32)c(-c2cccc(F)c2)s1.

What is the InChIKey of N-[[2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?

The InChIKey is CJTMBFBFOHCHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c26-15-4-1-3-13(9-15)22-21(29-25(27)34-22)24(32)30-16(10-14-11-19(14)30)12-28-23(31)18-5-2-6-20-17(18)7-8-33-20/h1-6,9,14,16,19H,7-8,10-12H2,(H2,27,29)(H,28,31).

What are the key properties of N-[[2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?

N-[[2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide is sourced from PubChem (CID 74380340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).