N-[[(1S,3S,5S)-2-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C27H24F3N3O4S — CID 67081244

About N-[[(1S,3S,5S)-2-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[[(1S,3S,5S)-2-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 67081244) has the molecular formula C27H24F3N3O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is N-[[(1S,3S,5S)-2-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(1S,3S,5S)-2-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• PubChem CID: 67081244
• Molecular Formula: C27H24F3N3O4S
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.14
• IUPAC Name: N-[[(1S,3S,5S)-2-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• SMILES: Cc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4c3OCCO4)C[C@@H]3C[C@@H]32)c(-c2ccccc2C(F)(F)F)s1
• InChI: InChI=1S/C27H24F3N3O4S/c1-14-32-22(24(38-14)17-5-2-3-7-19(17)27(28,29)30)26(35)33-16(11-15-12-20(15)33)13-31-25(34)18-6-4-8-21-23(18)37-10-9-36-21/h2-8,15-16,20H,9-13H2,1H3,(H,31,34)/t15-,16+,20+/m1/s1
• InChIKey: FKOJPPYIJVVNNM-GUXCAODWSA-N
• XLogP: 4.94
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[(1S,3S,5S)-2-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 67081244) is N-[[(1S,3S,5S)-2-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

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

The canonical SMILES for N-[[(1S,3S,5S)-2-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is Cc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4c3OCCO4)C[C@@H]3C[C@@H]32)c(-c2ccccc2C(F)(F)F)s1.

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

The InChIKey is FKOJPPYIJVVNNM-GUXCAODWSA-N. The full InChI is InChI=1S/C27H24F3N3O4S/c1-14-32-22(24(38-14)17-5-2-3-7-19(17)27(28,29)30)26(35)33-16(11-15-12-20(15)33)13-31-25(34)18-6-4-8-21-23(18)37-10-9-36-21/h2-8,15-16,20H,9-13H2,1H3,(H,31,34)/t15-,16+,20+/m1/s1.

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

N-[[(1S,3S,5S)-2-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 543.57 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,3S,5S)-2-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 67081244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).