2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C30H40FN3O10S — CID 69265899

About 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 69265899) has the molecular formula C30H40FN3O10S and a molecular weight of 653.73 g/mol. Its IUPAC name is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 69265899
• Molecular Formula: C30H40FN3O10S
• Molecular Weight: 653.73 g/mol
• Exact Mass: 653.24
• IUPAC Name: 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CN(CC(C)(C)O)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C24H32FN3O3S.C6H8O7/c1-23(2,30)15-27(3)22(29)18(10-20-14-32-16-26-20)12-28-8-6-24(7-9-28)21-11-19(25)5-4-17(21)13-31-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,11,14,16,18,30H,6-10,12-13,15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: ZFKHCCIFJRNFEP-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 198.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 69265899) is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(CC(C)(C)O)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is ZFKHCCIFJRNFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O3S.C6H8O7/c1-23(2,30)15-27(3)22(29)18(10-20-14-32-16-26-20)12-28-8-6-24(7-9-28)21-11-19(25)5-4-17(21)13-31-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,11,14,16,18,30H,6-10,12-13,15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 653.73 g/mol, XLogP of 1.94, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 69265899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).