sodium;2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone;2-bromo-1-(4-methylphenyl)ethanone;tert-butyl N-[(1S)-1'-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;formic acid;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate

C89H102BrN12NaO9S3 — CID 162212180

About sodium;2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone;2-bromo-1-(4-methylphenyl)ethanone;tert-butyl N-[(1S)-1'-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;formic acid;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate

sodium;2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone;2-bromo-1-(4-methylphenyl)ethanone;tert-butyl N-[(1S)-1'-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;formic acid;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate (PubChem CID 162212180) has the molecular formula C89H102BrN12NaO9S3 and a molecular weight of 1682.96 g/mol. Its IUPAC name is sodium;2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone;2-bromo-1-(4-methylphenyl)ethanone;tert-butyl N-[(1S)-1'-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;formic acid;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate.

Molecular Properties

• Compound Name: sodium;2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone;2-bromo-1-(4-methylphenyl)ethanone;tert-butyl N-[(1S)-1'-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;formic acid;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate
• PubChem CID: 162212180
• Molecular Formula: C89H102BrN12NaO9S3
• Molecular Weight: 1682.96 g/mol
• Exact Mass: 1680.61
• IUPAC Name: sodium;2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone;2-bromo-1-(4-methylphenyl)ethanone;tert-butyl N-[(1S)-1'-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;formic acid;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc([S-])cn1)CC2.Cc1ccc(C(=O)CBr)cc1.Cc1ccc(C(=O)CSc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)cn2)cc1.Cc1ccc(C(=O)CSc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4NC(=O)OC(C)(C)C)cn2)cc1.O=CO.[Na+]
• InChI: InChI=1S/C31H36N4O3S.C26H28N4OS.C22H28N4O2S.C9H9BrO.CH2O2.Na/c1-21-9-11-22(12-10-21)25(36)20-39-27-19-32-26(18-33-27)35-15-13-31(14-16-35)17-23-7-5-6-8-24(23)28(31)34-29(37)38-30(2,3)4;1-18-6-8-19(9-7-18)22(31)17-32-24-16-28-23(15-29-24)30-12-10-26(11-13-30)14-20-4-2-3-5-21(20)25(26)27;1-21(2,3)28-20(27)25-19-16-7-5-4-6-15(16)12-22(19)8-10-26(11-9-22)17-13-24-18(29)14-23-17;1-7-2-4-8(5-3-7)9(11)6-10;2-1-3;/h5-12,18-19,28H,13-17,20H2,1-4H3,(H,34,37);2-9,15-16,25H,10-14,17,27H2,1H3;4-7,13-14,19H,8-12H2,1-3H3,(H,24,29)(H,25,27);2-5H,6H2,1H3;1H,(H,2,3);/q;;;;;+1/p-1/t28-;25-;19-;;;/m111.../s1
• InChIKey: ZSZNTPHIZJWSJG-MDZUQETCSA-M
• XLogP: 13.84
• TPSA: 278.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1682.96
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone;2-bromo-1-(4-methylphenyl)ethanone;tert-butyl N-[(1S)-1'-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;formic acid;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate?

The IUPAC name of sodium;2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone;2-bromo-1-(4-methylphenyl)ethanone;tert-butyl N-[(1S)-1'-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;formic acid;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate (CID 162212180) is sodium;2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone;2-bromo-1-(4-methylphenyl)ethanone;tert-butyl N-[(1S)-1'-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;formic acid;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate.

What is the SMILES notation for sodium;2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone;2-bromo-1-(4-methylphenyl)ethanone;tert-butyl N-[(1S)-1'-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;formic acid;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate?

The canonical SMILES for sodium;2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone;2-bromo-1-(4-methylphenyl)ethanone;tert-butyl N-[(1S)-1'-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;formic acid;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate is CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc([S-])cn1)CC2.Cc1ccc(C(=O)CBr)cc1.Cc1ccc(C(=O)CSc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)cn2)cc1.Cc1ccc(C(=O)CSc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4NC(=O)OC(C)(C)C)cn2)cc1.O=CO.[Na+].

What is the InChIKey of sodium;2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone;2-bromo-1-(4-methylphenyl)ethanone;tert-butyl N-[(1S)-1'-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;formic acid;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate?

The InChIKey is ZSZNTPHIZJWSJG-MDZUQETCSA-M. The full InChI is InChI=1S/C31H36N4O3S.C26H28N4OS.C22H28N4O2S.C9H9BrO.CH2O2.Na/c1-21-9-11-22(12-10-21)25(36)20-39-27-19-32-26(18-33-27)35-15-13-31(14-16-35)17-23-7-5-6-8-24(23)28(31)34-29(37)38-30(2,3)4;1-18-6-8-19(9-7-18)22(31)17-32-24-16-28-23(15-29-24)30-12-10-26(11-13-30)14-20-4-2-3-5-21(20)25(26)27;1-21(2,3)28-20(27)25-19-16-7-5-4-6-15(16)12-22(19)8-10-26(11-9-22)17-13-24-18(29)14-23-17;1-7-2-4-8(5-3-7)9(11)6-10;2-1-3;/h5-12,18-19,28H,13-17,20H2,1-4H3,(H,34,37);2-9,15-16,25H,10-14,17,27H2,1H3;4-7,13-14,19H,8-12H2,1-3H3,(H,24,29)(H,25,27);2-5H,6H2,1H3;1H,(H,2,3);/q;;;;;+1/p-1/t28-;25-;19-;;;/m111.../s1.

What are the key properties of sodium;2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone;2-bromo-1-(4-methylphenyl)ethanone;tert-butyl N-[(1S)-1'-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;formic acid;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate?

sodium;2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone;2-bromo-1-(4-methylphenyl)ethanone;tert-butyl N-[(1S)-1'-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;formic acid;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate has a molecular weight of 1682.96 g/mol, XLogP of 13.84, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone;2-bromo-1-(4-methylphenyl)ethanone;tert-butyl N-[(1S)-1'-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;formic acid;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate is sourced from PubChem (CID 162212180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).