4-[[1'-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1'-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile

C124H114N18O8S2 — CID 158413195

About 4-[[1'-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1'-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile

4-[[1'-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1'-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile (PubChem CID 158413195) has the molecular formula C124H114N18O8S2 and a molecular weight of 2048.53 g/mol. Its IUPAC name is 4-[[1'-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1'-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[1'-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1'-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile
• PubChem CID: 158413195
• Molecular Formula: C124H114N18O8S2
• Molecular Weight: 2048.53 g/mol
• Exact Mass: 2046.85
• IUPAC Name: 4-[[1'-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1'-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile
• SMILES: C[C@@H](c1ccc2c(c1)OCC2)N1CCC2(CC1)C(=O)N(Cc1ccc(C#N)cc1)C(=O)N2Cc1ccc(C#N)cc1.C[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)C(=O)N(Cc1ccc(C#N)cc1)c1ccccc12.C[C@H](c1ccc2c(c1)OCC2)N1CCC2(CC1)C(=O)N(Cc1ccc(C#N)cc1)C(=O)N2Cc1ccc(C#N)cc1.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)C(=O)N(Cc1ccc(C#N)cc1)c1ccccc12
• InChI: InChI=1S/2C33H31N5O3.2C29H26N4OS/c2*1-23(29-11-10-28-12-17-41-30(28)18-29)36-15-13-33(14-16-36)31(39)37(21-26-6-2-24(19-34)3-7-26)32(40)38(33)22-27-8-4-25(20-35)5-9-27;2*1-20(23-10-11-27-25(16-23)31-19-35-27)32-14-12-29(13-15-32)24-4-2-3-5-26(24)33(28(29)34)18-22-8-6-21(17-30)7-9-22/h2*2-11,18,23H,12-17,21-22H2,1H3;2*2-11,16,19-20H,12-15,18H2,1H3/t2*23-;2*20-/m1010/s1
• InChIKey: GZOICFDTLLXFHG-XMVGQCMWSA-N
• XLogP: 21.47
• TPSA: 321.80 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2048.53
LogP ≤ 5	21.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1'-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1'-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile?

The IUPAC name of 4-[[1'-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1'-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile (CID 158413195) is 4-[[1'-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1'-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[1'-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1'-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[1'-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1'-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile is C[C@@H](c1ccc2c(c1)OCC2)N1CCC2(CC1)C(=O)N(Cc1ccc(C#N)cc1)C(=O)N2Cc1ccc(C#N)cc1.C[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)C(=O)N(Cc1ccc(C#N)cc1)c1ccccc12.C[C@H](c1ccc2c(c1)OCC2)N1CCC2(CC1)C(=O)N(Cc1ccc(C#N)cc1)C(=O)N2Cc1ccc(C#N)cc1.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)C(=O)N(Cc1ccc(C#N)cc1)c1ccccc12.

What is the InChIKey of 4-[[1'-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1'-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile?

The InChIKey is GZOICFDTLLXFHG-XMVGQCMWSA-N. The full InChI is InChI=1S/2C33H31N5O3.2C29H26N4OS/c2*1-23(29-11-10-28-12-17-41-30(28)18-29)36-15-13-33(14-16-36)31(39)37(21-26-6-2-24(19-34)3-7-26)32(40)38(33)22-27-8-4-25(20-35)5-9-27;2*1-20(23-10-11-27-25(16-23)31-19-35-27)32-14-12-29(13-15-32)24-4-2-3-5-26(24)33(28(29)34)18-22-8-6-21(17-30)7-9-22/h2*2-11,18,23H,12-17,21-22H2,1H3;2*2-11,16,19-20H,12-15,18H2,1H3/t2*23-;2*20-/m1010/s1.

What are the key properties of 4-[[1'-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1'-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile?

4-[[1'-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1'-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile has a molecular weight of 2048.53 g/mol, XLogP of 21.47, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1'-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1'-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[1-[(4-cyanophenyl)methyl]-8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 158413195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).