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;5-chloro-N-[6-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-propylpiperidin-1-yl)phenyl]-5-hydroxy-1H-imidazole-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

C88H119ClN26O17S6 — CID 158331771

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;5-chloro-N-[6-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-propylpiperidin-1-yl)phenyl]-5-hydroxy-1H-imidazole-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;5-chloro-N-[6-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-propylpiperidin-1-yl)phenyl]-5-hydroxy-1H-imidazole-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 158331771) has the molecular formula C88H119ClN26O17S6 and a molecular weight of 2040.94 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;5-chloro-N-[6-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-propylpiperidin-1-yl)phenyl]-5-hydroxy-1H-imidazole-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;5-chloro-N-[6-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-propylpiperidin-1-yl)phenyl]-5-hydroxy-1H-imidazole-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: 158331771
• Molecular Formula: C88H119ClN26O17S6
• Molecular Weight: 2040.94 g/mol
• Exact Mass: 2038.73
• 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;5-chloro-N-[6-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-propylpiperidin-1-yl)phenyl]-5-hydroxy-1H-imidazole-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: CCCC1CCN(c2cc(C3CN(C)S(=O)(=O)N(C)C3)ccc2NC(=O)c2ncc(O)[nH]2)CC1.CCN1CC(c2ccc(NC(=O)c3ncc(Cl)[nH]3)c(N3CCC(C)CC3)n2)CN(CC)S1(=O)=O.[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/C23H34N6O4S.C22H32ClN7O3S.C22H27N7O5S2.C21H26N6O5S2/c1-4-5-16-8-10-29(11-9-16)20-12-17(18-14-27(2)34(32,33)28(3)15-18)6-7-19(20)25-23(31)22-24-13-21(30)26-22;1-4-29-13-16(14-30(5-2)34(29,32)33)17-6-7-18(26-22(31)20-24-12-19(23)27-20)21(25-17)28-10-8-15(3)9-11-28;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/h6-7,12-13,16,18,30H,4-5,8-11,14-15H2,1-3H3,(H,24,26)(H,25,31);6-7,12,15-16H,4-5,8-11,13-14H2,1-3H3,(H,24,27)(H,26,31);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: GQCGJOOZFWQOQL-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 531.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2040.94
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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;5-chloro-N-[6-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-propylpiperidin-1-yl)phenyl]-5-hydroxy-1H-imidazole-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;5-chloro-N-[6-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-propylpiperidin-1-yl)phenyl]-5-hydroxy-1H-imidazole-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 158331771) 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;5-chloro-N-[6-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-propylpiperidin-1-yl)phenyl]-5-hydroxy-1H-imidazole-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;5-chloro-N-[6-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-propylpiperidin-1-yl)phenyl]-5-hydroxy-1H-imidazole-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;5-chloro-N-[6-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-propylpiperidin-1-yl)phenyl]-5-hydroxy-1H-imidazole-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 CCCC1CCN(c2cc(C3CN(C)S(=O)(=O)N(C)C3)ccc2NC(=O)c2ncc(O)[nH]2)CC1.CCN1CC(c2ccc(NC(=O)c3ncc(Cl)[nH]3)c(N3CCC(C)CC3)n2)CN(CC)S1(=O)=O.[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;5-chloro-N-[6-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-propylpiperidin-1-yl)phenyl]-5-hydroxy-1H-imidazole-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 GQCGJOOZFWQOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O4S.C22H32ClN7O3S.C22H27N7O5S2.C21H26N6O5S2/c1-4-5-16-8-10-29(11-9-16)20-12-17(18-14-27(2)34(32,33)28(3)15-18)6-7-19(20)25-23(31)22-24-13-21(30)26-22;1-4-29-13-16(14-30(5-2)34(29,32)33)17-6-7-18(26-22(31)20-24-12-19(23)27-20)21(25-17)28-10-8-15(3)9-11-28;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/h6-7,12-13,16,18,30H,4-5,8-11,14-15H2,1-3H3,(H,24,26)(H,25,31);6-7,12,15-16H,4-5,8-11,13-14H2,1-3H3,(H,24,27)(H,26,31);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;5-chloro-N-[6-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-propylpiperidin-1-yl)phenyl]-5-hydroxy-1H-imidazole-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;5-chloro-N-[6-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-propylpiperidin-1-yl)phenyl]-5-hydroxy-1H-imidazole-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 2040.94 g/mol, XLogP of 9.77, 20 rotatable bonds, 10 hydrogen bond donors, and 27 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;5-chloro-N-[6-(2,6-diethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-methylpiperidin-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-(4-propylpiperidin-1-yl)phenyl]-5-hydroxy-1H-imidazole-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 158331771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).