tert-butyl N-[(1S)-1'-(5-bromo-1,3-thiazol-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chlorophenyl)boronic acid;(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;methane

C50H58BBrCl2N6O4S2 — CID 158735979

About tert-butyl N-[(1S)-1'-(5-bromo-1,3-thiazol-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chlorophenyl)boronic acid;(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;methane

tert-butyl N-[(1S)-1'-(5-bromo-1,3-thiazol-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chlorophenyl)boronic acid;(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;methane (PubChem CID 158735979) has the molecular formula C50H58BBrCl2N6O4S2 and a molecular weight of 1032.81 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-(5-bromo-1,3-thiazol-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chlorophenyl)boronic acid;(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;methane.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1'-(5-bromo-1,3-thiazol-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chlorophenyl)boronic acid;(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;methane
• PubChem CID: 158735979
• Molecular Formula: C50H58BBrCl2N6O4S2
• Molecular Weight: 1032.81 g/mol
• Exact Mass: 1030.26
• IUPAC Name: tert-butyl N-[(1S)-1'-(5-bromo-1,3-thiazol-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chlorophenyl)boronic acid;(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;methane
• SMILES: C.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1ncc(Br)s1)CC2.N[C@@H]1c2ccccc2CC12CCN(c1ncc(-c3ccccc3Cl)s1)CC2.OB(O)c1ccccc1Cl
• InChI: InChI=1S/C22H22ClN3S.C21H26BrN3O2S.C6H6BClO2.CH4/c23-18-8-4-3-7-17(18)19-14-25-21(27-19)26-11-9-22(10-12-26)13-15-5-1-2-6-16(15)20(22)24;1-20(2,3)27-19(26)24-17-15-7-5-4-6-14(15)12-21(17)8-10-25(11-9-21)18-23-13-16(22)28-18;8-6-4-2-1-3-5(6)7(9)10;/h1-8,14,20H,9-13,24H2;4-7,13,17H,8-12H2,1-3H3,(H,24,26);1-4,9-10H;1H4/t20-;17-;;/m11../s1
• InChIKey: ILRJNTLWDCCJSF-DCICGYGVSA-N
• XLogP: 11.28
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.81
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1'-(5-bromo-1,3-thiazol-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chlorophenyl)boronic acid;(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;methane?

The IUPAC name of tert-butyl N-[(1S)-1'-(5-bromo-1,3-thiazol-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chlorophenyl)boronic acid;(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;methane (CID 158735979) is tert-butyl N-[(1S)-1'-(5-bromo-1,3-thiazol-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chlorophenyl)boronic acid;(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;methane.

What is the SMILES notation for tert-butyl N-[(1S)-1'-(5-bromo-1,3-thiazol-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chlorophenyl)boronic acid;(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;methane?

The canonical SMILES for tert-butyl N-[(1S)-1'-(5-bromo-1,3-thiazol-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chlorophenyl)boronic acid;(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;methane is C.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1ncc(Br)s1)CC2.N[C@@H]1c2ccccc2CC12CCN(c1ncc(-c3ccccc3Cl)s1)CC2.OB(O)c1ccccc1Cl.

What is the InChIKey of tert-butyl N-[(1S)-1'-(5-bromo-1,3-thiazol-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chlorophenyl)boronic acid;(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;methane?

The InChIKey is ILRJNTLWDCCJSF-DCICGYGVSA-N. The full InChI is InChI=1S/C22H22ClN3S.C21H26BrN3O2S.C6H6BClO2.CH4/c23-18-8-4-3-7-17(18)19-14-25-21(27-19)26-11-9-22(10-12-26)13-15-5-1-2-6-16(15)20(22)24;1-20(2,3)27-19(26)24-17-15-7-5-4-6-14(15)12-21(17)8-10-25(11-9-21)18-23-13-16(22)28-18;8-6-4-2-1-3-5(6)7(9)10;/h1-8,14,20H,9-13,24H2;4-7,13,17H,8-12H2,1-3H3,(H,24,26);1-4,9-10H;1H4/t20-;17-;;/m11../s1.

What are the key properties of tert-butyl N-[(1S)-1'-(5-bromo-1,3-thiazol-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chlorophenyl)boronic acid;(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;methane?

tert-butyl N-[(1S)-1'-(5-bromo-1,3-thiazol-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chlorophenyl)boronic acid;(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;methane has a molecular weight of 1032.81 g/mol, XLogP of 11.28, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1'-(5-bromo-1,3-thiazol-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2-chlorophenyl)boronic acid;(1S)-1'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;methane is sourced from PubChem (CID 158735979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).