N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide

C25H26N4O4 — CID 124817561

IUPACN-(1,3-benzodioxol-5-yl)-2-[(1S)-3-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
SMILESC[C@@H]1CCCC[C@@H]1N1C(=O)[C@H](CC(=O)Nc2ccc3c(c2)OCO3)n2c1nc1ccccc12
InChIInChI=1S/C25H26N4O4/c1-15-6-2-4-8-18(15)29-24(31)20(28-19-9-5-3-7-17(19)27-25(28)29)13-23(30)26-16-10-11-21-22(12-16)33-14-32-21/h3,5,7,9-12,15,18,20H,2,4,6,8,13-14H2,1H3,(H,26,30)/t15-,18+,20+/m1/s1
InChIKeyUUEVYYMIERPHLK-BPAFIMBUSA-N
MW446.51 g/mol
LogP4.26
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide (PubChem CID 124817561) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(1S)-3-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
PubChem CID124817561
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(1S)-3-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
SMILESC[C@@H]1CCCC[C@@H]1N1C(=O)[C@H](CC(=O)Nc2ccc3c(c2)OCO3)n2c1nc1ccccc12
InChIInChI=1S/C25H26N4O4/c1-15-6-2-4-8-18(15)29-24(31)20(28-19-9-5-3-7-17(19)27-25(28)29)13-23(30)26-16-10-11-21-22(12-16)33-14-32-21/h3,5,7,9-12,15,18,20H,2,4,6,8,13-14H2,1H3,(H,26,30)/t15-,18+,20+/m1/s1
InChIKeyUUEVYYMIERPHLK-BPAFIMBUSA-N
XLogP4.26
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 28630800
2-[(1S)-3-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]-N-(2-phenylethyl)acetamide
CID 124813935
2-[(1R)-3-cyclopentyl-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]-N-(3-methylphenyl)acetamide
CID 31056821
N-(1,3-benzodioxol-5-yl)-2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800454
2-[(1S)-3-benzyl-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]-N-(4-methylphenyl)acetamide
CID 31056559
N-(3-fluorophenyl)-2-[(1R)-3-(2-morpholin-4-ylethyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 38094645
N-(4-acetamidophenyl)-2-[(1R)-3-butyl-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 29133916
N-(1,3-benzodioxol-5-yl)-2-cyclohexylacetamide
CID 1072428
2-[(1R)-3-[(3-methylphenyl)methyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]-N-phenylacetamide
CID 29264618
N-(3-methoxyphenyl)-2-[(1R)-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 31056639
N-(3-chlorophenyl)-2-[(1S)-2-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 31056626
N-(1,3-benzodioxol-5-yl)-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
CID 17028639

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide (CID 124817561) is N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide is C[C@@H]1CCCC[C@@H]1N1C(=O)[C@H](CC(=O)Nc2ccc3c(c2)OCO3)n2c1nc1ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide?
The InChIKey is UUEVYYMIERPHLK-BPAFIMBUSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-15-6-2-4-8-18(15)29-24(31)20(28-19-9-5-3-7-17(19)27-25(28)29)13-23(30)26-16-10-11-21-22(12-16)33-14-32-21/h3,5,7,9-12,15,18,20H,2,4,6,8,13-14H2,1H3,(H,26,30)/t15-,18+,20+/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide has a molecular weight of 446.51 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-[(1S,2R)-2-methylcyclohexyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide is sourced from PubChem (CID 124817561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).