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

C29H38FN3O9S — CID 69264571

About 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-methyl-N-propan-2-yl-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-methyl-N-propan-2-yl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 69264571) has the molecular formula C29H38FN3O9S and a molecular weight of 623.70 g/mol. Its IUPAC name is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-methyl-N-propan-2-yl-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-methyl-N-propan-2-yl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 69264571
• Molecular Formula: C29H38FN3O9S
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.23
• IUPAC Name: 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-methyl-N-propan-2-yl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CC(C)N(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C23H30FN3O2S.C6H8O7/c1-16(2)26(3)22(28)18(10-20-14-30-15-25-20)12-27-8-6-23(7-9-27)21-11-19(24)5-4-17(21)13-29-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,11,14-16,18H,6-10,12-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: LOLONQHBSJOESJ-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 177.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-methyl-N-propan-2-yl-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-methyl-N-propan-2-yl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 69264571) is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-methyl-N-propan-2-yl-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-methyl-N-propan-2-yl-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-methyl-N-propan-2-yl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(C)N(C)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-methyl-N-propan-2-yl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is LOLONQHBSJOESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2S.C6H8O7/c1-16(2)26(3)22(28)18(10-20-14-30-15-25-20)12-27-8-6-23(7-9-27)21-11-19(24)5-4-17(21)13-29-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,11,14-16,18H,6-10,12-13H2,1-3H3;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-methyl-N-propan-2-yl-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-methyl-N-propan-2-yl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 623.70 g/mol, XLogP of 2.58, 11 rotatable bonds, 4 hydrogen bond donors, and 9 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-methyl-N-propan-2-yl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 69264571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).