[1-[(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid

C27H30ClN3O2S — CID 175089540

About [1-[(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid

[1-[(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid (PubChem CID 175089540) has the molecular formula C27H30ClN3O2S and a molecular weight of 496.08 g/mol. Its IUPAC name is [1-[(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid
• PubChem CID: 175089540
• Molecular Formula: C27H30ClN3O2S
• Molecular Weight: 496.08 g/mol
• Exact Mass: 495.17
• IUPAC Name: [1-[(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid
• SMILES: CC(C)(C[C@@H]1c2ccccc2CC12CCN(c1ncc(-c3ccccc3Cl)s1)CC2)NC(=O)O
• InChI: InChI=1S/C27H30ClN3O2S/c1-26(2,30-25(32)33)16-21-19-8-4-3-7-18(19)15-27(21)11-13-31(14-12-27)24-29-17-23(34-24)20-9-5-6-10-22(20)28/h3-10,17,21,30H,11-16H2,1-2H3,(H,32,33)/t21-/m1/s1
• InChIKey: LXJQWXCIAAVVLA-OAQYLSRUSA-N
• XLogP: 6.83
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.08
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-[(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid?

The IUPAC name of [1-[(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid (CID 175089540) is [1-[(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid?

The canonical SMILES for [1-[(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid is CC(C)(C[C@@H]1c2ccccc2CC12CCN(c1ncc(-c3ccccc3Cl)s1)CC2)NC(=O)O.

What is the InChIKey of [1-[(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid?

The InChIKey is LXJQWXCIAAVVLA-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H30ClN3O2S/c1-26(2,30-25(32)33)16-21-19-8-4-3-7-18(19)15-27(21)11-13-31(14-12-27)24-29-17-23(34-24)20-9-5-6-10-22(20)28/h3-10,17,21,30H,11-16H2,1-2H3,(H,32,33)/t21-/m1/s1.

What are the key properties of [1-[(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid?

[1-[(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid has a molecular weight of 496.08 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 175089540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).