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

C25H23FN4O3S — CID 25182669

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

N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide (PubChem CID 25182669) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
• PubChem CID: 25182669
• Molecular Formula: C25H23FN4O3S
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.15
• IUPAC Name: N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
• SMILES: Nc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc3c2CCO3)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)30-12-14-10-18(14)19(30)11-28-23(31)17-5-2-6-20-16(17)7-8-33-20/h1-6,9,14,18-19H,7-8,10-12H2,(H2,27,29)(H,28,31)/t14-,18-,19+/m0/s1
• InChIKey: PKSBUKWLWYVDOI-ZOCIIQOWSA-N
• XLogP: 3.36
• 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	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide (CID 25182669) is N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide.

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

The canonical SMILES for N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide is Nc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc3c2CCO3)c(-c2cccc(F)c2)s1.

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

The InChIKey is PKSBUKWLWYVDOI-ZOCIIQOWSA-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)30-12-14-10-18(14)19(30)11-28-23(31)17-5-2-6-20-16(17)7-8-33-20/h1-6,9,14,18-19H,7-8,10-12H2,(H2,27,29)(H,28,31)/t14-,18-,19+/m0/s1.

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

N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide is sourced from PubChem (CID 25182669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).