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-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C54H72N8O5S — CID 158206289

IUPACN-[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-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#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
InChIInChI=1S/C27H36N4O3S.C27H36N4O2/c1-7-21-17-29-24(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;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/h1,8-10,16-17,28H,11-15,18H2,2-6H3,(H,29,30)(H,31,32);1,8-10,16-17,28H,11-15,18H2,2-6H3,(H,29,30)(H,31,32)
InChIKeyGBNNHMZVCCXAIT-UHFFFAOYSA-N
MW945.29 g/mol
LogP8.90
Rot. Bonds18

About 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-methylsulfonylethylamino)propan-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-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 158206289) has the molecular formula C54H72N8O5S and a molecular weight of 945.29 g/mol. Its IUPAC name is 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-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[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-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
PubChem CID158206289
Molecular FormulaC54H72N8O5S
Molecular Weight945.29 g/mol
Exact Mass944.53
IUPAC NameN-[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-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#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
InChIInChI=1S/C27H36N4O3S.C27H36N4O2/c1-7-21-17-29-24(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;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/h1,8-10,16-17,28H,11-15,18H2,2-6H3,(H,29,30)(H,31,32);1,8-10,16-17,28H,11-15,18H2,2-6H3,(H,29,30)(H,31,32)
InChIKeyGBNNHMZVCCXAIT-UHFFFAOYSA-N
XLogP8.90
TPSA182.99 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.29
LogP ≤ 58.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide with MolForge

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Related Compounds

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 24874843
4-Cyano-1H-imidazole-2-carboxylic acid {2-(4,4-dimethyl-cyclohex-1-enyl)-4-[1-(2-methanesulfonyl-ethylamino)-1-methyl-ethyl]-phenyl}-amide
CID 24874845
4-Cyano-1H-imidazole-2-carboxylic acid (2-(4,4-dimethyl-cyclohex-1-enyl)-4-{1-[(2-methanesulfonyl-ethyl)-methyl-amino]-1-methyl-ethyl}-phenyl)-amide
CID 24874846
4-Cyano-1H-imidazole-2-carboxylic acid [2-cyclohex-1-enyl-4-(morpholine-4-sulfonylmethyl)-phenyl]-amide
CID 24874972
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 58994385
4-Cyano-1H-imidazole-2-carboxylic acid {2-cyclohex-1-enyl-4-[2-(morpholine-4-sulfonyl)-ethyl]-phenyl}-amide
CID 58994487
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 58994523
4-Cyano-1H-imidazole-2-carboxylic acid {2-(4,4-dimethyl-cyclohex-1-enyl)-4-[2-(morpholine-4-sulfonyl)-ethyl]-phenyl}-amide
CID 58994566
4-Cyano-1H-imidazole-2-carboxylic acid {2-(4,4-dimethyl-cyclohex-1-enyl)-4-[1-(2-methoxy-ethylamino)-cyclohexyl]-phenyl}-amide
CID 24826538
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(2-methylsulfamoyl-ethyl)-phenyl]-amide
CID 58994334
4-Cyano-1H-imidazole-2-carboxylic acid [4-(4-cyano-1,1-dioxo-hexahydro-1lambda6-thiopyran-4-yl)-2-(4,4-dimethyl-cyclohex-1-enyl)-phenyl]-amide
CID 58995017
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11541850

Frequently Asked Questions

What is the IUPAC name of 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-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The IUPAC name of 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-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 158206289) is 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-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-(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-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The canonical SMILES for 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-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is 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.
What is the InChIKey of 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-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The InChIKey is GBNNHMZVCCXAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S.C27H36N4O2/c1-7-21-17-29-24(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;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/h1,8-10,16-17,28H,11-15,18H2,2-6H3,(H,29,30)(H,31,32);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-(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-methylsulfonylethylamino)propan-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-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 945.29 g/mol, XLogP of 8.90, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 158206289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).