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

C102H106N18O10S2 — CID 159269309

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

4-[[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile (PubChem CID 159269309) has the molecular formula C102H106N18O10S2 and a molecular weight of 1808.22 g/mol. Its IUPAC name is 4-[[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile
• PubChem CID: 159269309
• Molecular Formula: C102H106N18O10S2
• Molecular Weight: 1808.22 g/mol
• Exact Mass: 1806.78
• IUPAC Name: 4-[[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-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)N2C.C[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)C(=O)N(Cc1ccc(C#N)cc1)C(=O)N2C.C[C@H](c1ccc2c(c1)OCC2)N1CCC2(CC1)C(=O)N(Cc1ccc(C#N)cc1)C(=O)N2C.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)C(=O)N(Cc1ccc(C#N)cc1)C(=O)N2C
• InChI: InChI=1S/2C26H28N4O3.2C25H25N5O2S/c2*1-18(22-8-7-21-9-14-33-23(21)15-22)29-12-10-26(11-13-29)24(31)30(25(32)28(26)2)17-20-5-3-19(16-27)4-6-20;2*1-17(20-7-8-22-21(13-20)27-16-33-22)29-11-9-25(10-12-29)23(31)30(24(32)28(25)2)15-19-5-3-18(14-26)4-6-19/h2*3-8,15,18H,9-14,17H2,1-2H3;2*3-8,13,16-17H,9-12,15H2,1-2H3/t2*18-;2*17-/m1010/s1
• InChIKey: KXMQLMJDLBVZLC-IEOBPSNZSA-N
• XLogP: 15.28
• TPSA: 314.84 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.22
LogP ≤ 5	15.28
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-[[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile?

The IUPAC name of 4-[[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile (CID 159269309) is 4-[[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile.

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

The canonical SMILES for 4-[[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-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)N2C.C[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)C(=O)N(Cc1ccc(C#N)cc1)C(=O)N2C.C[C@H](c1ccc2c(c1)OCC2)N1CCC2(CC1)C(=O)N(Cc1ccc(C#N)cc1)C(=O)N2C.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)C(=O)N(Cc1ccc(C#N)cc1)C(=O)N2C.

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

The InChIKey is KXMQLMJDLBVZLC-IEOBPSNZSA-N. The full InChI is InChI=1S/2C26H28N4O3.2C25H25N5O2S/c2*1-18(22-8-7-21-9-14-33-23(21)15-22)29-12-10-26(11-13-29)24(31)30(25(32)28(26)2)17-20-5-3-19(16-27)4-6-20;2*1-17(20-7-8-22-21(13-20)27-16-33-22)29-11-9-25(10-12-29)23(31)30(24(32)28(25)2)15-19-5-3-18(14-26)4-6-19/h2*3-8,15,18H,9-14,17H2,1-2H3;2*3-8,13,16-17H,9-12,15H2,1-2H3/t2*18-;2*17-/m1010/s1.

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

4-[[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile has a molecular weight of 1808.22 g/mol, XLogP of 15.28, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile;4-[[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 159269309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).