N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide

C26H38N4O3S — CID 58994341

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C(C)(C)N(C)CCS(C)(=O)=O)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C26H38N4O3S/c1-18-17-27-23(28-18)24(31)29-22-9-8-20(26(4,5)30(6)14-15-34(7,32)33)16-21(22)19-10-12-25(2,3)13-11-19/h8-10,16-17H,11-15H2,1-7H3,(H,27,28)(H,29,31)
InChIKeyIJTNALNOAROVAD-UHFFFAOYSA-N
MW486.68 g/mol
LogP4.78
Rot. Bonds8

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 58994341) has the molecular formula C26H38N4O3S and a molecular weight of 486.68 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
PubChem CID58994341
Molecular FormulaC26H38N4O3S
Molecular Weight486.68 g/mol
Exact Mass486.27
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C(C)(C)N(C)CCS(C)(=O)=O)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C26H38N4O3S/c1-18-17-27-23(28-18)24(31)29-22-9-8-20(26(4,5)30(6)14-15-34(7,32)33)16-21(22)19-10-12-25(2,3)13-11-19/h8-10,16-17H,11-15H2,1-7H3,(H,27,28)(H,29,31)
InChIKeyIJTNALNOAROVAD-UHFFFAOYSA-N
XLogP4.78
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 58994341) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(C(C)(C)N(C)CCS(C)(=O)=O)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The InChIKey is IJTNALNOAROVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3S/c1-18-17-27-23(28-18)24(31)29-22-9-8-20(26(4,5)30(6)14-15-34(7,32)33)16-21(22)19-10-12-25(2,3)13-11-19/h8-10,16-17H,11-15H2,1-7H3,(H,27,28)(H,29,31).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 486.68 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).