N-[[(1S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide

C27H27FN4O3S — CID 87261184

About N-[[(1S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide

N-[[(1S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide (PubChem CID 87261184) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[[(1S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide.

Molecular Properties

• Compound Name: N-[[(1S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
• PubChem CID: 87261184
• Molecular Formula: C27H27FN4O3S
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.18
• IUPAC Name: N-[[(1S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
• SMILES: CC1(C)Cc2cccc(C(=O)NCC3CC4C[C@@H]4N3C(=O)c3nc(N)sc3-c3cccc(F)c3)c2O1
• InChI: InChI=1S/C27H27FN4O3S/c1-27(2)12-15-6-4-8-19(22(15)35-27)24(33)30-13-18-10-16-11-20(16)32(18)25(34)21-23(36-26(29)31-21)14-5-3-7-17(28)9-14/h3-9,16,18,20H,10-13H2,1-2H3,(H2,29,31)(H,30,33)/t16?,18?,20-/m0/s1
• InChIKey: YPLIPLLENOEHFJ-NLPFYKDJSA-N
• XLogP: 4.28
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide?

The IUPAC name of N-[[(1S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide (CID 87261184) is N-[[(1S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide.

What is the SMILES notation for N-[[(1S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide?

The canonical SMILES for N-[[(1S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide is CC1(C)Cc2cccc(C(=O)NCC3CC4C[C@@H]4N3C(=O)c3nc(N)sc3-c3cccc(F)c3)c2O1.

What is the InChIKey of N-[[(1S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide?

The InChIKey is YPLIPLLENOEHFJ-NLPFYKDJSA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-27(2)12-15-6-4-8-19(22(15)35-27)24(33)30-13-18-10-16-11-20(16)32(18)25(34)21-23(36-26(29)31-21)14-5-3-7-17(28)9-14/h3-9,16,18,20H,10-13H2,1-2H3,(H2,29,31)(H,30,33)/t16?,18?,20-/m0/s1.

What are the key properties of N-[[(1S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide?

N-[[(1S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide is sourced from PubChem (CID 87261184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).