4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-4,6-dimethylbenzimidazol-1-yl]ethyl]morpholine

C29H36N4O3 — CID 121237856

IUPAC4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-4,6-dimethylbenzimidazol-1-yl]ethyl]morpholine
SMILESCOc1ccc(CCc2nc3c(C)c(-c4c(C)noc4C)c(C)cc3n2CCN2CCOCC2)cc1
InChIInChI=1S/C29H36N4O3/c1-19-18-25-29(20(2)27(19)28-21(3)31-36-22(28)4)30-26(11-8-23-6-9-24(34-5)10-7-23)33(25)13-12-32-14-16-35-17-15-32/h6-7,9-10,18H,8,11-17H2,1-5H3
InChIKeyFTOHXUPHICJSCR-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.05
Rot. Bonds8

About 4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-4,6-dimethylbenzimidazol-1-yl]ethyl]morpholine

4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-4,6-dimethylbenzimidazol-1-yl]ethyl]morpholine (PubChem CID 121237856) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-4,6-dimethylbenzimidazol-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-4,6-dimethylbenzimidazol-1-yl]ethyl]morpholine
PubChem CID121237856
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-4,6-dimethylbenzimidazol-1-yl]ethyl]morpholine
SMILESCOc1ccc(CCc2nc3c(C)c(-c4c(C)noc4C)c(C)cc3n2CCN2CCOCC2)cc1
InChIInChI=1S/C29H36N4O3/c1-19-18-25-29(20(2)27(19)28-21(3)31-36-22(28)4)30-26(11-8-23-6-9-24(34-5)10-7-23)33(25)13-12-32-14-16-35-17-15-32/h6-7,9-10,18H,8,11-17H2,1-5H3
InChIKeyFTOHXUPHICJSCR-UHFFFAOYSA-N
XLogP5.05
TPSA65.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Sgc-cbp30
CID 72201027
(6S)-1-(3,4-difluorophenyl)-6-(5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl)piperidin-2-one
CID 134457551
5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-1-[2-(Morpholin-4-Yl)ethyl]-2-(2-Phenylethyl)-1h-Benzimidazole
CID 72201025
PF-Cbp1
CID 119081417
5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-2-[2-(4-Methoxyphenyl)ethyl]-1-[2-(Morpholin-4-Yl)ethyl]-1h-Benzimidazole
CID 121237855
3-(4-(2-(5-(3,5-Dimethyl-4-isoxazolyl)-1-(2-(4-morpholinyl)ethyl)-1H-benzimidazol-2-yl)ethyl)phenoxy)-N,N-dimethyl-1-propanamine
CID 121237857
4-[2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-[2-(4-ethoxyphenyl)ethyl]benzimidazol-1-yl]ethyl]morpholine
CID 137319664
7-(3,5-dimethylisoxazol-4-yl)-5-methyl-N-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 44425260
5-[1-(Cyclohexylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]benzimidazol-2-yl]-3-methyl-1,2-benzoxazole
CID 137333445
5-[1-(Cyclohexylmethyl)-6-morpholin-4-ylbenzimidazol-2-yl]-3-methyl-1,2-benzoxazole
CID 152137243
4-[2-[2-[2-(3-Chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine
CID 162654369
US10889571, Example 160
CID 146507871

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-4,6-dimethylbenzimidazol-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-4,6-dimethylbenzimidazol-1-yl]ethyl]morpholine (CID 121237856) is 4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-4,6-dimethylbenzimidazol-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-4,6-dimethylbenzimidazol-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-4,6-dimethylbenzimidazol-1-yl]ethyl]morpholine is COc1ccc(CCc2nc3c(C)c(-c4c(C)noc4C)c(C)cc3n2CCN2CCOCC2)cc1.
What is the InChIKey of 4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-4,6-dimethylbenzimidazol-1-yl]ethyl]morpholine?
The InChIKey is FTOHXUPHICJSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-19-18-25-29(20(2)27(19)28-21(3)31-36-22(28)4)30-26(11-8-23-6-9-24(34-5)10-7-23)33(25)13-12-32-14-16-35-17-15-32/h6-7,9-10,18H,8,11-17H2,1-5H3.
What are the key properties of 4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-4,6-dimethylbenzimidazol-1-yl]ethyl]morpholine?
4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-4,6-dimethylbenzimidazol-1-yl]ethyl]morpholine has a molecular weight of 488.63 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-4,6-dimethylbenzimidazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 121237856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).