N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-3H-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-3H-pyrrole-2-carboxamide

C107H122N16O9S2 — CID 157418550

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-3H-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-3H-pyrrole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-3H-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-3H-pyrrole-2-carboxamide (PubChem CID 157418550) has the molecular formula C107H122N16O9S2 and a molecular weight of 1840.39 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]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-3H-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-3H-pyrrole-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]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-3H-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-3H-pyrrole-2-carboxamide
• PubChem CID: 157418550
• Molecular Formula: C107H122N16O9S2
• Molecular Weight: 1840.39 g/mol
• Exact Mass: 1838.90
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-3H-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-3H-pyrrole-2-carboxamide
• SMILES: [C-]#[N+]C1=CCC(C(=O)Nc2ccc(CCN3CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)=C1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(CCN3CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(CCn3ccnc3)cc2C2=CCC3(CCCC3)CC2)=N1.[C-]#[N+]c1ccc(C(=O)Nc2ccc(CCn3ccnc3)cc2C2=CCC3(CCCC3)CC2)o1
• InChI: InChI=1S/C27H29N5O.C27H28N4O2.C27H33N3O3S.C26H32N4O3S/c1-28-25-7-6-24(30-25)26(33)31-23-5-4-20(10-16-32-17-15-29-19-32)18-22(23)21-8-13-27(14-9-21)11-2-3-12-27;1-28-25-7-6-24(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(2)11-8-21(9-12-27)24-18-20(10-13-30-14-16-34(32,33)17-15-30)4-7-25(24)29-26(31)22-5-6-23(19-22)28-3;1-26(2)11-8-20(9-12-26)21-18-19(10-13-30-14-16-34(32,33)17-15-30)4-5-22(21)29-25(31)23-6-7-24(27-3)28-23/h4-5,7-8,15,17-19H,2-3,6,9-14,16H2,(H,31,33);4-8,15,17-19H,2-3,9-14,16H2,(H,30,32);4,6-8,18-19H,5,9-17H2,1-2H3,(H,29,31);4-5,7-8,18H,6,9-17H2,1-2H3,(H,29,31)
• InChIKey: BPDCKEILAUPNDH-UHFFFAOYSA-N
• XLogP: 21.17
• TPSA: 282.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1840.39
LogP ≤ 5	21.17
H-Bond Donors ≤ 5	4
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]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-3H-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-3H-pyrrole-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]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-3H-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-3H-pyrrole-2-carboxamide (CID 157418550) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-3H-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-3H-pyrrole-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]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-3H-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-3H-pyrrole-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]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-3H-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-3H-pyrrole-2-carboxamide is [C-]#[N+]C1=CCC(C(=O)Nc2ccc(CCN3CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)=C1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(CCN3CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(CCn3ccnc3)cc2C2=CCC3(CCCC3)CC2)=N1.[C-]#[N+]c1ccc(C(=O)Nc2ccc(CCn3ccnc3)cc2C2=CCC3(CCCC3)CC2)o1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-3H-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-3H-pyrrole-2-carboxamide?

The InChIKey is BPDCKEILAUPNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O.C27H28N4O2.C27H33N3O3S.C26H32N4O3S/c1-28-25-7-6-24(30-25)26(33)31-23-5-4-20(10-16-32-17-15-29-19-32)18-22(23)21-8-13-27(14-9-21)11-2-3-12-27;1-28-25-7-6-24(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(2)11-8-21(9-12-27)24-18-20(10-13-30-14-16-34(32,33)17-15-30)4-7-25(24)29-26(31)22-5-6-23(19-22)28-3;1-26(2)11-8-20(9-12-26)21-18-19(10-13-30-14-16-34(32,33)17-15-30)4-5-22(21)29-25(31)23-6-7-24(27-3)28-23/h4-5,7-8,15,17-19H,2-3,6,9-14,16H2,(H,31,33);4-8,15,17-19H,2-3,9-14,16H2,(H,30,32);4,6-8,18-19H,5,9-17H2,1-2H3,(H,29,31);4-5,7-8,18H,6,9-17H2,1-2H3,(H,29,31).

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]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-3H-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-3H-pyrrole-2-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-3H-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-3H-pyrrole-2-carboxamide has a molecular weight of 1840.39 g/mol, XLogP of 21.17, 24 rotatable bonds, 4 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]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-5-isocyano-3H-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-3H-pyrrole-2-carboxamide is sourced from PubChem (CID 157418550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).