2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylic acid

C25H24F3N3O3S — CID 50924127

About 2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylic acid

2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 50924127) has the molecular formula C25H24F3N3O3S and a molecular weight of 503.55 g/mol. Its IUPAC name is 2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 50924127
• Molecular Formula: C25H24F3N3O3S
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.15
• IUPAC Name: 2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylic acid
• SMILES: O=C(O)c1cnc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)s1
• InChI: InChI=1S/C25H24F3N3O3S/c26-25(27,28)18-5-3-4-17(14-18)16-31-13-10-24(34-20-7-2-1-6-19(20)31)8-11-30(12-9-24)23-29-15-21(35-23)22(32)33/h1-7,14-15H,8-13,16H2,(H,32,33)
• InChIKey: DTYMFBGMFULUJF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylic acid (CID 50924127) is 2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)s1.

What is the InChIKey of 2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylic acid?

The InChIKey is DTYMFBGMFULUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3S/c26-25(27,28)18-5-3-4-17(14-18)16-31-13-10-24(34-20-7-2-1-6-19(20)31)8-11-30(12-9-24)23-29-15-21(35-23)22(32)33/h1-7,14-15H,8-13,16H2,(H,32,33).

What are the key properties of 2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylic acid?

2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 503.55 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 50924127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).