N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C111H149N17O8S2 — CID 161351022

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 161351022) has the molecular formula C111H149N17O8S2 and a molecular weight of 1913.66 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• PubChem CID: 161351022
• Molecular Formula: C111H149N17O8S2
• Molecular Weight: 1913.66 g/mol
• Exact Mass: 1912.12
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• SMILES: C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CN3CCN(CCO)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CNCCOC)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CNCCS(C)(=O)=O)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CNCCSC)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C30H41N5O2.C27H36N4O3S.C27H36N4O2.C27H36N4OS/c1-6-24-20-31-27(32-24)28(37)33-26-8-7-23(19-25(26)22-9-11-29(2,3)12-10-22)30(4,5)21-35-15-13-34(14-16-35)17-18-36;1-7-21-17-29-24(30-21)25(32)31-23-9-8-20(27(4,5)18-28-14-15-35(6,33)34)16-22(23)19-10-12-26(2,3)13-11-19;2*1-7-21-17-29-24(30-21)25(32)31-23-9-8-20(27(4,5)18-28-14-15-33-6)16-22(23)19-10-12-26(2,3)13-11-19/h1,7-9,19-20,36H,10-18,21H2,2-5H3,(H,31,32)(H,33,37);1,8-10,16-17,28H,11-15,18H2,2-6H3,(H,29,30)(H,31,32);2*1,8-10,16-17,28H,11-15,18H2,2-6H3,(H,29,30)(H,31,32)
• InChIKey: VNXROYVPFXRFJA-UHFFFAOYSA-N
• XLogP: 18.49
• TPSA: 337.29 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1913.66
LogP ≤ 5	18.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 161351022) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CN3CCN(CCO)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CNCCOC)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CNCCS(C)(=O)=O)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CNCCSC)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The InChIKey is VNXROYVPFXRFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O2.C27H36N4O3S.C27H36N4O2.C27H36N4OS/c1-6-24-20-31-27(32-24)28(37)33-26-8-7-23(19-25(26)22-9-11-29(2,3)12-10-22)30(4,5)21-35-15-13-34(14-16-35)17-18-36;1-7-21-17-29-24(30-21)25(32)31-23-9-8-20(27(4,5)18-28-14-15-35(6,33)34)16-22(23)19-10-12-26(2,3)13-11-19;2*1-7-21-17-29-24(30-21)25(32)31-23-9-8-20(27(4,5)18-28-14-15-33-6)16-22(23)19-10-12-26(2,3)13-11-19/h1,7-9,19-20,36H,10-18,21H2,2-5H3,(H,31,32)(H,33,37);1,8-10,16-17,28H,11-15,18H2,2-6H3,(H,29,30)(H,31,32);2*1,8-10,16-17,28H,11-15,18H2,2-6H3,(H,29,30)(H,31,32).

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 1913.66 g/mol, XLogP of 18.49, 35 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 161351022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).