N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-nitroimino-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;methyl N-[5-[4-[(5-bromo-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate

C94H114BrN27O12S2 — CID 158451779

About N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-nitroimino-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;methyl N-[5-[4-[(5-bromo-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate

N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-nitroimino-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;methyl N-[5-[4-[(5-bromo-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate (PubChem CID 158451779) has the molecular formula C94H114BrN27O12S2 and a molecular weight of 1958.16 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-nitroimino-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;methyl N-[5-[4-[(5-bromo-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-nitroimino-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;methyl N-[5-[4-[(5-bromo-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate
• PubChem CID: 158451779
• Molecular Formula: C94H114BrN27O12S2
• Molecular Weight: 1958.16 g/mol
• Exact Mass: 1955.78
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-nitroimino-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;methyl N-[5-[4-[(5-bromo-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate
• SMILES: COC(=O)NC1=NCC(c2ccc(NC(=O)c3ncc(Br)[nH]3)c(C3=CCC(C)(C)CC3)c2)CN1.[C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C3CN(C)S(=O)(=O)N(C)C3)nc2C2=CCC(C)(C)CC2)c1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CN(C)S(=O)(=O)N(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CNC(=N[N+](=O)[O-])NC3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C24H29BrN6O3.C24H30N6O3S.C23H26N8O3.C23H29N7O3S/c1-24(2)8-6-14(7-9-24)17-10-15(16-11-27-22(28-12-16)31-23(33)34-3)4-5-18(17)29-21(32)20-26-13-19(25)30-20;1-24(2)10-8-16(9-11-24)22-20(28-23(31)21-12-18(25-3)13-26-21)7-6-19(27-22)17-14-29(4)34(32,33)30(5)15-17;1-23(2)8-6-14(7-9-23)17-10-15(16-11-26-22(27-12-16)30-31(33)34)4-5-18(17)28-21(32)20-25-13-19(24-3)29-20;1-23(2)10-8-15(9-11-23)20-18(27-22(31)21-25-12-19(24-3)28-21)7-6-17(26-20)16-13-29(4)34(32,33)30(5)14-16/h4-6,10,13,16H,7-9,11-12H2,1-3H3,(H,26,30)(H,29,32)(H2,27,28,31,33);6-8,12-13,17,26H,9-11,14-15H2,1-2,4-5H3,(H,28,31);4-6,10,13,16H,7-9,11-12H2,1-2H3,(H,25,29)(H,28,32)(H2,26,27,30);6-8,12,16H,9-11,13-14H2,1-2,4-5H3,(H,25,28)(H,27,31)
• InChIKey: HEBXYSDKFAFZFM-UHFFFAOYSA-N
• XLogP: 15.47
• TPSA: 480.61 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1958.16
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-nitroimino-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;methyl N-[5-[4-[(5-bromo-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-nitroimino-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;methyl N-[5-[4-[(5-bromo-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate (CID 158451779) is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-nitroimino-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;methyl N-[5-[4-[(5-bromo-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-nitroimino-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;methyl N-[5-[4-[(5-bromo-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-nitroimino-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;methyl N-[5-[4-[(5-bromo-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate is COC(=O)NC1=NCC(c2ccc(NC(=O)c3ncc(Br)[nH]3)c(C3=CCC(C)(C)CC3)c2)CN1.[C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C3CN(C)S(=O)(=O)N(C)C3)nc2C2=CCC(C)(C)CC2)c1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CN(C)S(=O)(=O)N(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CNC(=N[N+](=O)[O-])NC3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-nitroimino-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;methyl N-[5-[4-[(5-bromo-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate?

The InChIKey is HEBXYSDKFAFZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN6O3.C24H30N6O3S.C23H26N8O3.C23H29N7O3S/c1-24(2)8-6-14(7-9-24)17-10-15(16-11-27-22(28-12-16)31-23(33)34-3)4-5-18(17)29-21(32)20-26-13-19(25)30-20;1-24(2)10-8-16(9-11-24)22-20(28-23(31)21-12-18(25-3)13-26-21)7-6-19(27-22)17-14-29(4)34(32,33)30(5)15-17;1-23(2)8-6-14(7-9-23)17-10-15(16-11-26-22(27-12-16)30-31(33)34)4-5-18(17)28-21(32)20-25-13-19(24-3)29-20;1-23(2)10-8-15(9-11-23)20-18(27-22(31)21-25-12-19(24-3)28-21)7-6-17(26-20)16-13-29(4)34(32,33)30(5)14-16/h4-6,10,13,16H,7-9,11-12H2,1-3H3,(H,26,30)(H,29,32)(H2,27,28,31,33);6-8,12-13,17,26H,9-11,14-15H2,1-2,4-5H3,(H,28,31);4-6,10,13,16H,7-9,11-12H2,1-2H3,(H,25,29)(H,28,32)(H2,26,27,30);6-8,12,16H,9-11,13-14H2,1-2,4-5H3,(H,25,28)(H,27,31).

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-nitroimino-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;methyl N-[5-[4-[(5-bromo-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate?

N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-nitroimino-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;methyl N-[5-[4-[(5-bromo-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate has a molecular weight of 1958.16 g/mol, XLogP of 15.47, 17 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-3-pyridinyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-nitroimino-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;methyl N-[5-[4-[(5-bromo-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate is sourced from PubChem (CID 158451779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).