N-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C86H111N13O6S2 — CID 91002793

About N-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 91002793) has the molecular formula C86H111N13O6S2 and a molecular weight of 1487.05 g/mol. Its IUPAC name is N-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• PubChem CID: 91002793
• Molecular Formula: C86H111N13O6S2
• Molecular Weight: 1487.05 g/mol
• Exact Mass: 1485.82
• IUPAC Name: N-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• SMILES: C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CN3CCN(C(C)=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CN3CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CN3CCSCC3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C30H39N5O2.C28H36N4O3S.C28H36N4OS/c1-7-24-19-31-27(32-24)28(37)33-26-9-8-23(18-25(26)22-10-12-29(3,4)13-11-22)30(5,6)20-34-14-16-35(17-15-34)21(2)36;1-6-22-18-29-25(30-22)26(33)31-24-8-7-21(17-23(24)20-9-11-27(2,3)12-10-20)28(4,5)19-32-13-15-36(34,35)16-14-32;1-6-22-18-29-25(30-22)26(33)31-24-8-7-21(28(4,5)19-32-13-15-34-16-14-32)17-23(24)20-9-11-27(2,3)12-10-20/h1,8-10,18-19H,11-17,20H2,2-6H3,(H,31,32)(H,33,37);1,7-9,17-18H,10-16,19H2,2-5H3,(H,29,30)(H,31,33);1,7-9,17-18H,10-16,19H2,2-5H3,(H,29,30)(H,31,33)
• InChIKey: JDLQIRVCHSOXIB-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 237.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1487.05
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The IUPAC name of N-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 91002793) is N-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CN3CCN(C(C)=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CN3CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CN3CCSCC3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The InChIKey is JDLQIRVCHSOXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O2.C28H36N4O3S.C28H36N4OS/c1-7-24-19-31-27(32-24)28(37)33-26-9-8-23(18-25(26)22-10-12-29(3,4)13-11-22)30(5,6)20-34-14-16-35(17-15-34)21(2)36;1-6-22-18-29-25(30-22)26(33)31-24-8-7-21(17-23(24)20-9-11-27(2,3)12-10-20)28(4,5)19-32-13-15-36(34,35)16-14-32;1-6-22-18-29-25(30-22)26(33)31-24-8-7-21(28(4,5)19-32-13-15-34-16-14-32)17-23(24)20-9-11-27(2,3)12-10-20/h1,8-10,18-19H,11-17,20H2,2-6H3,(H,31,32)(H,33,37);1,7-9,17-18H,10-16,19H2,2-5H3,(H,29,30)(H,31,33);1,7-9,17-18H,10-16,19H2,2-5H3,(H,29,30)(H,31,33).

What are the key properties of N-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

N-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 1487.05 g/mol, XLogP of 14.49, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 91002793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).