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

C25H36N4O3S — CID 58994513

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C(C)(C)NCCS(C)(=O)=O)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C25H36N4O3S/c1-17-16-26-22(28-17)23(30)29-21-8-7-19(25(4,5)27-13-14-33(6,31)32)15-20(21)18-9-11-24(2,3)12-10-18/h7-9,15-16,27H,10-14H2,1-6H3,(H,26,28)(H,29,30)
InChIKeyYQIVTRBNBUMCMT-UHFFFAOYSA-N
MW472.66 g/mol
LogP4.43
Rot. Bonds8

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

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 58994513) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
PubChem CID58994513
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C(C)(C)NCCS(C)(=O)=O)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C25H36N4O3S/c1-17-16-26-22(28-17)23(30)29-21-8-7-19(25(4,5)27-13-14-33(6,31)32)15-20(21)18-9-11-24(2,3)12-10-18/h7-9,15-16,27H,10-14H2,1-6H3,(H,26,28)(H,29,30)
InChIKeyYQIVTRBNBUMCMT-UHFFFAOYSA-N
XLogP4.43
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 54.43
H-Bond Donors ≤ 53
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-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 58994513) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)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-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(C(C)(C)NCCS(C)(=O)=O)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The InChIKey is YQIVTRBNBUMCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-17-16-26-22(28-17)23(30)29-21-8-7-19(25(4,5)27-13-14-33(6,31)32)15-20(21)18-9-11-24(2,3)12-10-18/h7-9,15-16,27H,10-14H2,1-6H3,(H,26,28)(H,29,30).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 472.66 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 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-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).