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

C30H33F3N4O2S — CID 50924131

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

N-(2-cyclopropylethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide (PubChem CID 50924131) has the molecular formula C30H33F3N4O2S and a molecular weight of 570.68 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-cyclopropylethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 50924131
• Molecular Formula: C30H33F3N4O2S
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.23
• IUPAC Name: N-(2-cyclopropylethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(NCCC1CC1)c1cnc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)s1
• InChI: InChI=1S/C30H33F3N4O2S/c31-30(32,33)23-5-3-4-22(18-23)20-37-17-13-29(39-25-7-2-1-6-24(25)37)11-15-36(16-12-29)28-35-19-26(40-28)27(38)34-14-10-21-8-9-21/h1-7,18-19,21H,8-17,20H2,(H,34,38)
• InChIKey: PFDGORURWJXIIB-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(2-cyclopropylethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide (CID 50924131) is N-(2-cyclopropylethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-(2-cyclopropylethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide is O=C(NCCC1CC1)c1cnc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)s1.

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

The InChIKey is PFDGORURWJXIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O2S/c31-30(32,33)23-5-3-4-22(18-23)20-37-17-13-29(39-25-7-2-1-6-24(25)37)11-15-36(16-12-29)28-35-19-26(40-28)27(38)34-14-10-21-8-9-21/h1-7,18-19,21H,8-17,20H2,(H,34,38).

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

N-(2-cyclopropylethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 570.68 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyclopropylethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 50924131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).