N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide

C33H47N7O3S — CID 58995058

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
SMILES[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(NCCN4CCN(C)CC4)CC(C)S(=O)(=O)C(C)C3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C33H47N7O3S/c1-23-20-33(21-24(2)44(23,42)43,36-13-14-40-17-15-39(6)16-18-40)26-7-8-28(37-31(41)30-35-22-29(34-5)38-30)27(19-26)25-9-11-32(3,4)12-10-25/h7-9,19,22-24,36H,10-18,20-21H2,1-4,6H3,(H,35,38)(H,37,41)
InChIKeyOXXFLNWGCLJFRL-UHFFFAOYSA-N
MW621.85 g/mol
LogP4.82
Rot. Bonds8

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide (PubChem CID 58995058) has the molecular formula C33H47N7O3S and a molecular weight of 621.85 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
PubChem CID58995058
Molecular FormulaC33H47N7O3S
Molecular Weight621.85 g/mol
Exact Mass621.35
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
SMILES[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(NCCN4CCN(C)CC4)CC(C)S(=O)(=O)C(C)C3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C33H47N7O3S/c1-23-20-33(21-24(2)44(23,42)43,36-13-14-40-17-15-39(6)16-18-40)26-7-8-28(37-31(41)30-35-22-29(34-5)38-30)27(19-26)25-9-11-32(3,4)12-10-25/h7-9,19,22-24,36H,10-18,20-21H2,1-4,6H3,(H,35,38)(H,37,41)
InChIKeyOXXFLNWGCLJFRL-UHFFFAOYSA-N
XLogP4.82
TPSA114.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.85
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide with MolForge

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Related Compounds

5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11511361
4-Cyano-1H-imidazole-2-carboxylic acid [4-(1-acetyl-piperidin-4-yl)-2-(1,1-dioxo-1,2,3,6-tetrahydro-1lambda6-thiopyran-4-yl)-phenyl]-amide
CID 11568950
4-Cyano-1H-imidazole-2-carboxylic acid {2-cyclohex-1-enyl-4-[1-(2-methanesulfonyl-acetyl)-piperidin-4-yl]-phenyl)-amide
CID 11634651
5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide
CID 11640458
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(2-sulfamoyl-ethyl)-phenyl]-amide
CID 24759399
5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-sulfamoylethyl)phenyl]-1H-imidazole-2-carboxamide
CID 24759401
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
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 24874886
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 24875261
N-[4-[2-(4-acetylpiperazin-1-yl)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
CID 24875262

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide (CID 58995058) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide is [C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(NCCN4CCN(C)CC4)CC(C)S(=O)(=O)C(C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?
The InChIKey is OXXFLNWGCLJFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O3S/c1-23-20-33(21-24(2)44(23,42)43,36-13-14-40-17-15-39(6)16-18-40)26-7-8-28(37-31(41)30-35-22-29(34-5)38-30)27(19-26)25-9-11-32(3,4)12-10-25/h7-9,19,22-24,36H,10-18,20-21H2,1-4,6H3,(H,35,38)(H,37,41).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide has a molecular weight of 621.85 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58995058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).