N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2,6-dioxopiperidin-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[2-(4-methylpiperidin-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-imidazole-2-carboxamide

C91H106N22O17S4 — CID 158338194

About N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2,6-dioxopiperidin-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[2-(4-methylpiperidin-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-imidazole-2-carboxamide

N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2,6-dioxopiperidin-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[2-(4-methylpiperidin-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 158338194) has the molecular formula C91H106N22O17S4 and a molecular weight of 1908.25 g/mol. Its IUPAC name is N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2,6-dioxopiperidin-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[2-(4-methylpiperidin-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2,6-dioxopiperidin-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[2-(4-methylpiperidin-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-imidazole-2-carboxamide
• PubChem CID: 158338194
• Molecular Formula: C91H106N22O17S4
• Molecular Weight: 1908.25 g/mol
• Exact Mass: 1906.70
• IUPAC Name: N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2,6-dioxopiperidin-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[2-(4-methylpiperidin-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-imidazole-2-carboxamide
• SMILES: [C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C3CC(=O)NC(=O)C3)cc2N2CCC(C)CC2)c1.[C-]#[N+]c1ccc(C(=O)Nc2ccc(C3CC(=O)N(C)C(=O)C3)cc2N2CCC(C)(C)CC2)o1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CS(=O)(=O)N(C)S(=O)(=O)C3)cc2N2CCC(C)CC2)[nH]1.[C-]#[N+]c1nc(C(=O)Nc2ccc(C3CS(=O)(=O)NS(=O)(=O)C3)cc2N2CCC3(CCCC3)CC2)n[nH]1
• InChI: InChI=1S/C25H28N4O4.C23H25N5O3.C22H27N7O5S2.C21H26N6O5S2/c1-25(2)9-11-29(12-10-25)19-13-16(17-14-22(30)28(4)23(31)15-17)5-6-18(19)27-24(32)20-7-8-21(26-3)33-20;1-14-5-7-28(8-6-14)20-9-15(16-10-21(29)27-22(30)11-16)3-4-18(20)26-23(31)19-12-17(24-2)13-25-19;1-23-21-25-19(26-27-21)20(30)24-17-5-4-15(16-13-35(31,32)28-36(33,34)14-16)12-18(17)29-10-8-22(9-11-29)6-2-3-7-22;1-14-6-8-27(9-7-14)18-10-15(16-12-33(29,30)26(3)34(31,32)13-16)4-5-17(18)24-21(28)20-23-11-19(22-2)25-20/h5-8,13,17H,9-12,14-15H2,1-2,4H3,(H,27,32);3-4,9,12-14,16,25H,5-8,10-11H2,1H3,(H,26,31)(H,27,29,30);4-5,12,16,28H,2-3,6-11,13-14H2,(H,24,30)(H,25,26,27);4-5,10-11,14,16H,6-9,12-13H2,1,3H3,(H,23,25)(H,24,28)
• InChIKey: GQVMQYSPMYBKIS-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 481.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1908.25
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2,6-dioxopiperidin-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[2-(4-methylpiperidin-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-imidazole-2-carboxamide?

The IUPAC name of N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2,6-dioxopiperidin-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[2-(4-methylpiperidin-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-imidazole-2-carboxamide (CID 158338194) is N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2,6-dioxopiperidin-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[2-(4-methylpiperidin-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2,6-dioxopiperidin-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[2-(4-methylpiperidin-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2,6-dioxopiperidin-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[2-(4-methylpiperidin-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-imidazole-2-carboxamide is [C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C3CC(=O)NC(=O)C3)cc2N2CCC(C)CC2)c1.[C-]#[N+]c1ccc(C(=O)Nc2ccc(C3CC(=O)N(C)C(=O)C3)cc2N2CCC(C)(C)CC2)o1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CS(=O)(=O)N(C)S(=O)(=O)C3)cc2N2CCC(C)CC2)[nH]1.[C-]#[N+]c1nc(C(=O)Nc2ccc(C3CS(=O)(=O)NS(=O)(=O)C3)cc2N2CCC3(CCCC3)CC2)n[nH]1.

What is the InChIKey of N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2,6-dioxopiperidin-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[2-(4-methylpiperidin-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-imidazole-2-carboxamide?

The InChIKey is GQVMQYSPMYBKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4.C23H25N5O3.C22H27N7O5S2.C21H26N6O5S2/c1-25(2)9-11-29(12-10-25)19-13-16(17-14-22(30)28(4)23(31)15-17)5-6-18(19)27-24(32)20-7-8-21(26-3)33-20;1-14-5-7-28(8-6-14)20-9-15(16-10-21(29)27-22(30)11-16)3-4-18(20)26-23(31)19-12-17(24-2)13-25-19;1-23-21-25-19(26-27-21)20(30)24-17-5-4-15(16-13-35(31,32)28-36(33,34)14-16)12-18(17)29-10-8-22(9-11-29)6-2-3-7-22;1-14-6-8-27(9-7-14)18-10-15(16-12-33(29,30)26(3)34(31,32)13-16)4-5-17(18)24-21(28)20-23-11-19(22-2)25-20/h5-8,13,17H,9-12,14-15H2,1-2,4H3,(H,27,32);3-4,9,12-14,16,25H,5-8,10-11H2,1H3,(H,26,31)(H,27,29,30);4-5,12,16,28H,2-3,6-11,13-14H2,(H,24,30)(H,25,26,27);4-5,10-11,14,16H,6-9,12-13H2,1,3H3,(H,23,25)(H,24,28).

What are the key properties of N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2,6-dioxopiperidin-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[2-(4-methylpiperidin-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-imidazole-2-carboxamide?

N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2,6-dioxopiperidin-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[2-(4-methylpiperidin-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 1908.25 g/mol, XLogP of 12.40, 16 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2,6-dioxopiperidin-4-yl)-2-(4-methylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;5-isocyano-N-[2-(4-methylpiperidin-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 158338194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).