5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide

C63H72N18O10S3 — CID 162059475

About 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide

5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide (PubChem CID 162059475) has the molecular formula C63H72N18O10S3 and a molecular weight of 1337.59 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide
• PubChem CID: 162059475
• Molecular Formula: C63H72N18O10S3
• Molecular Weight: 1337.59 g/mol
• Exact Mass: 1336.48
• IUPAC Name: 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide
• SMILES: CN1CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CN(C)S1(=O)=O.[C-]#[N+]c1cnc(C(=O)Nc2cc(CO)c(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)[nH]1
• InChI: InChI=1S/C22H26N6O3S.C21H24N6O4S.C20H22N6O3S/c1-27-13-17(14-28(2)32(27,30)31)16-8-9-20(19(10-16)15-6-4-3-5-7-15)26-22(29)21-24-12-18(11-23)25-21;1-22-19-11-23-20(27-19)21(29)26-18-7-14(12-28)16(15-9-24-32(30,31)25-10-15)8-17(18)13-5-3-2-4-6-13;1-21-18-12-22-19(26-18)20(27)25-17-8-7-14(15-10-23-30(28,29)24-11-15)9-16(17)13-5-3-2-4-6-13/h6,8-10,12,17H,3-5,7,13-14H2,1-2H3,(H,24,25)(H,26,29);5,7-8,11,15,24-25,28H,2-4,6,9-10,12H2,(H,23,27)(H,26,29);5,7-9,12,15,23-24H,2-4,6,10-11H2,(H,22,26)(H,25,27)
• InChIKey: YZQDAHHUBHHDJV-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 383.10 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1337.59
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide (CID 162059475) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide is CN1CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CN(C)S1(=O)=O.[C-]#[N+]c1cnc(C(=O)Nc2cc(CO)c(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)[nH]1.

What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The InChIKey is YZQDAHHUBHHDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S.C21H24N6O4S.C20H22N6O3S/c1-27-13-17(14-28(2)32(27,30)31)16-8-9-20(19(10-16)15-6-4-3-5-7-15)26-22(29)21-24-12-18(11-23)25-21;1-22-19-11-23-20(27-19)21(29)26-18-7-14(12-28)16(15-9-24-32(30,31)25-10-15)8-17(18)13-5-3-2-4-6-13;1-21-18-12-22-19(26-18)20(27)25-17-8-7-14(15-10-23-30(28,29)24-11-15)9-16(17)13-5-3-2-4-6-13/h6,8-10,12,17H,3-5,7,13-14H2,1-2H3,(H,24,25)(H,26,29);5,7-8,11,15,24-25,28H,2-4,6,9-10,12H2,(H,23,27)(H,26,29);5,7-9,12,15,23-24H,2-4,6,10-11H2,(H,22,26)(H,25,27).

What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide has a molecular weight of 1337.59 g/mol, XLogP of 7.57, 13 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 162059475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).