N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide

C104H119N19O9S2 — CID 159319451

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide (PubChem CID 159319451) has the molecular formula C104H119N19O9S2 and a molecular weight of 1843.35 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide
• PubChem CID: 159319451
• Molecular Formula: C104H119N19O9S2
• Molecular Weight: 1843.35 g/mol
• Exact Mass: 1841.89
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide
• SMILES: [C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(CCN3CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)c1.[C-]#[N+]c1ccc(C(=O)Nc2ccc(CCn3ccnc3)cc2C2=CCC3(CCCC3)CC2)o1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(CCN3CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(CCn3ccnc3)cc2C2=CCC3(CCCC3)CC2)[nH]1
• InChI: InChI=1S/C27H28N4O2.C26H28N6O.C26H32N4O3S.C25H31N5O3S/c1-28-25-7-6-24(33-25)26(32)30-23-5-4-20(10-16-31-17-15-29-19-31)18-22(23)21-8-13-27(14-9-21)11-2-3-12-27;1-27-23-17-29-24(31-23)25(33)30-22-5-4-19(8-14-32-15-13-28-18-32)16-21(22)20-6-11-26(12-7-20)9-2-3-10-26;1-26(2)9-6-20(7-10-26)22-16-19(8-11-30-12-14-34(32,33)15-13-30)4-5-23(22)29-25(31)24-17-21(27-3)18-28-24;1-25(2)9-6-19(7-10-25)20-16-18(8-11-30-12-14-34(32,33)15-13-30)4-5-21(20)28-24(31)23-27-17-22(26-3)29-23/h4-8,15,17-19H,2-3,9-14,16H2,(H,30,32);4-6,13,15-18H,2-3,7-12,14H2,(H,29,31)(H,30,33);4-6,16-18,28H,7-15H2,1-2H3,(H,29,31);4-6,16-17H,7-15H2,1-2H3,(H,27,29)(H,28,31)
• InChIKey: LDOJDUGXFWQXDM-UHFFFAOYSA-N
• XLogP: 21.19
• TPSA: 330.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1843.35
LogP ≤ 5	21.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide (CID 159319451) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide is [C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(CCN3CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)c1.[C-]#[N+]c1ccc(C(=O)Nc2ccc(CCn3ccnc3)cc2C2=CCC3(CCCC3)CC2)o1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(CCN3CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(CCn3ccnc3)cc2C2=CCC3(CCCC3)CC2)[nH]1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The InChIKey is LDOJDUGXFWQXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2.C26H28N6O.C26H32N4O3S.C25H31N5O3S/c1-28-25-7-6-24(33-25)26(32)30-23-5-4-20(10-16-31-17-15-29-19-31)18-22(23)21-8-13-27(14-9-21)11-2-3-12-27;1-27-23-17-29-24(31-23)25(33)30-22-5-4-19(8-14-32-15-13-28-18-32)16-21(22)20-6-11-26(12-7-20)9-2-3-10-26;1-26(2)9-6-20(7-10-26)22-16-19(8-11-30-12-14-34(32,33)15-13-30)4-5-23(22)29-25(31)24-17-21(27-3)18-28-24;1-25(2)9-6-19(7-10-25)20-16-18(8-11-30-12-14-34(32,33)15-13-30)4-5-21(20)28-24(31)23-27-17-22(26-3)29-23/h4-8,15,17-19H,2-3,9-14,16H2,(H,30,32);4-6,13,15-18H,2-3,7-12,14H2,(H,29,31)(H,30,33);4-6,16-18,28H,7-15H2,1-2H3,(H,29,31);4-6,16-17H,7-15H2,1-2H3,(H,27,29)(H,28,31).

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide has a molecular weight of 1843.35 g/mol, XLogP of 21.19, 24 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 159319451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).