4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)benzimidazol-1-yl]benzoic acid

C24H24N4O4 — CID 167061894

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)benzimidazol-1-yl]benzoic acid
SMILESCc1noc(C)c1-c1ccc2nc(NC3CCOCC3)n(-c3ccc(C(=O)O)cc3)c2c1
InChIInChI=1S/C24H24N4O4/c1-14-22(15(2)32-27-14)17-5-8-20-21(13-17)28(19-6-3-16(4-7-19)23(29)30)24(26-20)25-18-9-11-31-12-10-18/h3-8,13,18H,9-12H2,1-2H3,(H,25,26)(H,29,30)
InChIKeyHROOQWIUMMBAGJ-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.59
Rot. Bonds5

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)benzimidazol-1-yl]benzoic acid

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)benzimidazol-1-yl]benzoic acid (PubChem CID 167061894) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)benzimidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)benzimidazol-1-yl]benzoic acid
PubChem CID167061894
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)benzimidazol-1-yl]benzoic acid
SMILESCc1noc(C)c1-c1ccc2nc(NC3CCOCC3)n(-c3ccc(C(=O)O)cc3)c2c1
InChIInChI=1S/C24H24N4O4/c1-14-22(15(2)32-27-14)17-5-8-20-21(13-17)28(19-6-3-16(4-7-19)23(29)30)24(26-20)25-18-9-11-31-12-10-18/h3-8,13,18H,9-12H2,1-2H3,(H,25,26)(H,29,30)
InChIKeyHROOQWIUMMBAGJ-UHFFFAOYSA-N
XLogP4.59
TPSA102.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)benzimidazol-1-yl]benzoic acid with MolForge

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Related Compounds

methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate
CID 167061903
2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690769
[6-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazol-2-yl]-morpholin-4-ylmethanone
CID 90375239
7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid
CID 122688418
N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 110669843
4-N-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2,4-diamine
CID 69014628
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118060196
4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid
CID 155285204
4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 160972460
4-[2-(1,2-dihydropyridin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]morpholine
CID 175898224
4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755170
1-methyl-2-[[1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]piperidin-4-yl]amino]benzimidazole-5-carboxylic acid
CID 171342931

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)benzimidazol-1-yl]benzoic acid?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)benzimidazol-1-yl]benzoic acid (CID 167061894) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)benzimidazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)benzimidazol-1-yl]benzoic acid?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)benzimidazol-1-yl]benzoic acid is Cc1noc(C)c1-c1ccc2nc(NC3CCOCC3)n(-c3ccc(C(=O)O)cc3)c2c1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)benzimidazol-1-yl]benzoic acid?
The InChIKey is HROOQWIUMMBAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-14-22(15(2)32-27-14)17-5-8-20-21(13-17)28(19-6-3-16(4-7-19)23(29)30)24(26-20)25-18-9-11-31-12-10-18/h3-8,13,18H,9-12H2,1-2H3,(H,25,26)(H,29,30).
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)benzimidazol-1-yl]benzoic acid?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)benzimidazol-1-yl]benzoic acid has a molecular weight of 432.48 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)benzimidazol-1-yl]benzoic acid is sourced from PubChem (CID 167061894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).