N-[4-[4-[[2-(dimethylamino)-2-oxoethyl]amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(2-pyrrolidin-1-ylethoxy)cyclopentyl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide

C111H144N20O9S — CID 158659737

About N-[4-[4-[[2-(dimethylamino)-2-oxoethyl]amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(2-pyrrolidin-1-ylethoxy)cyclopentyl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide

N-[4-[4-[[2-(dimethylamino)-2-oxoethyl]amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(2-pyrrolidin-1-ylethoxy)cyclopentyl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide (PubChem CID 158659737) has the molecular formula C111H144N20O9S and a molecular weight of 1934.57 g/mol. Its IUPAC name is N-[4-[4-[[2-(dimethylamino)-2-oxoethyl]amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(2-pyrrolidin-1-ylethoxy)cyclopentyl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[2-(dimethylamino)-2-oxoethyl]amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(2-pyrrolidin-1-ylethoxy)cyclopentyl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide
• PubChem CID: 158659737
• Molecular Formula: C111H144N20O9S
• Molecular Weight: 1934.57 g/mol
• Exact Mass: 1933.11
• IUPAC Name: N-[4-[4-[[2-(dimethylamino)-2-oxoethyl]amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(2-pyrrolidin-1-ylethoxy)cyclopentyl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide
• SMILES: Cc1cnc(C(=O)Nc2ccc(C3CCC(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(OCCN4CCCC4)CCCC3)nc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CCC(NCC(=O)N(C)C)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CCC(NCCS(C)(=O)=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/2C29H38N6O2.C28H37N5O3S.C25H31N3O2/c1-28(2)14-10-21(11-15-28)25-22(32-27(36)26-31-20-24(30-3)34-26)8-9-23(33-25)29(12-4-5-13-29)37-19-18-35-16-6-7-17-35;1-29(2)14-12-20(13-15-29)23-16-21(19-6-9-22(10-7-19)31-18-26(36)35(4)5)8-11-24(23)33-28(37)27-32-17-25(30-3)34-27;1-28(2)13-11-20(12-14-28)23-17-21(19-5-8-22(9-6-19)30-15-16-37(4,35)36)7-10-24(23)32-27(34)26-31-18-25(29-3)33-26;1-16-15-26-23(27-16)24(30)28-22-9-6-19(17-4-7-20(29)8-5-17)14-21(22)18-10-12-25(2,3)13-11-18/h8-10,20H,4-7,11-19H2,1-2H3,(H,31,34)(H,32,36);8,11-12,16-17,19,22,31H,6-7,9-10,13-15,18H2,1-2,4-5H3,(H,32,34)(H,33,37);7,10-11,17-19,22,30H,5-6,8-9,12-16H2,1-2,4H3,(H,31,33)(H,32,34);6,9-10,14-15,17H,4-5,7-8,11-13H2,1-3H3,(H,26,27)(H,28,30)
• InChIKey: ICPJKXFLBIMRNT-UHFFFAOYSA-N
• XLogP: 22.85
• TPSA: 365.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1934.57
LogP ≤ 5	22.85
H-Bond Donors ≤ 5	10
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-[4-[4-[[2-(dimethylamino)-2-oxoethyl]amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(2-pyrrolidin-1-ylethoxy)cyclopentyl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide?

The IUPAC name of N-[4-[4-[[2-(dimethylamino)-2-oxoethyl]amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(2-pyrrolidin-1-ylethoxy)cyclopentyl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide (CID 158659737) is N-[4-[4-[[2-(dimethylamino)-2-oxoethyl]amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(2-pyrrolidin-1-ylethoxy)cyclopentyl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[4-[4-[[2-(dimethylamino)-2-oxoethyl]amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(2-pyrrolidin-1-ylethoxy)cyclopentyl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[4-[4-[[2-(dimethylamino)-2-oxoethyl]amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(2-pyrrolidin-1-ylethoxy)cyclopentyl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(C3CCC(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(OCCN4CCCC4)CCCC3)nc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CCC(NCC(=O)N(C)C)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CCC(NCCS(C)(=O)=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[4-[4-[[2-(dimethylamino)-2-oxoethyl]amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(2-pyrrolidin-1-ylethoxy)cyclopentyl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide?

The InChIKey is ICPJKXFLBIMRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H38N6O2.C28H37N5O3S.C25H31N3O2/c1-28(2)14-10-21(11-15-28)25-22(32-27(36)26-31-20-24(30-3)34-26)8-9-23(33-25)29(12-4-5-13-29)37-19-18-35-16-6-7-17-35;1-29(2)14-12-20(13-15-29)23-16-21(19-6-9-22(10-7-19)31-18-26(36)35(4)5)8-11-24(23)33-28(37)27-32-17-25(30-3)34-27;1-28(2)13-11-20(12-14-28)23-17-21(19-5-8-22(9-6-19)30-15-16-37(4,35)36)7-10-24(23)32-27(34)26-31-18-25(29-3)33-26;1-16-15-26-23(27-16)24(30)28-22-9-6-19(17-4-7-20(29)8-5-17)14-21(22)18-10-12-25(2,3)13-11-18/h8-10,20H,4-7,11-19H2,1-2H3,(H,31,34)(H,32,36);8,11-12,16-17,19,22,31H,6-7,9-10,13-15,18H2,1-2,4-5H3,(H,32,34)(H,33,37);7,10-11,17-19,22,30H,5-6,8-9,12-16H2,1-2,4H3,(H,31,33)(H,32,34);6,9-10,14-15,17H,4-5,7-8,11-13H2,1-3H3,(H,26,27)(H,28,30).

What are the key properties of N-[4-[4-[[2-(dimethylamino)-2-oxoethyl]amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(2-pyrrolidin-1-ylethoxy)cyclopentyl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide?

N-[4-[4-[[2-(dimethylamino)-2-oxoethyl]amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(2-pyrrolidin-1-ylethoxy)cyclopentyl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide has a molecular weight of 1934.57 g/mol, XLogP of 22.85, 27 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[2-(dimethylamino)-2-oxoethyl]amino]cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(2-pyrrolidin-1-ylethoxy)cyclopentyl]-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 158659737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).