N-[[3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide

C25H23F3N4O2S — CID 87456817

About N-[[3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide

N-[[3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 87456817) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is N-[[3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[[3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 87456817
• Molecular Formula: C25H23F3N4O2S
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.15
• IUPAC Name: N-[[3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1cccc(-c2sc(N)nc2C(=O)N2CC3CC3C2CNC(=O)c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C25H23F3N4O2S/c1-13-4-2-5-14(8-13)21-20(31-24(29)35-21)23(34)32-12-16-10-18(16)19(32)11-30-22(33)15-6-3-7-17(9-15)25(26,27)28/h2-9,16,18-19H,10-12H2,1H3,(H2,29,31)(H,30,33)
• InChIKey: BVHKFTJDJBRVHM-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[[3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide (CID 87456817) is N-[[3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[[3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[[3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide is Cc1cccc(-c2sc(N)nc2C(=O)N2CC3CC3C2CNC(=O)c2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of N-[[3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is BVHKFTJDJBRVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c1-13-4-2-5-14(8-13)21-20(31-24(29)35-21)23(34)32-12-16-10-18(16)19(32)11-30-22(33)15-6-3-7-17(9-15)25(26,27)28/h2-9,16,18-19H,10-12H2,1H3,(H2,29,31)(H,30,33).

What are the key properties of N-[[3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide?

N-[[3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 500.55 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87456817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).