1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine

C24H26N4O5 — CID 26415471

IUPAC1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine
SMILESCOc1cc(C[C@H]2CC(CNCc3ccccc3-n3ccnc3)=NO2)c(OC)c2c1OCO2
InChIInChI=1S/C24H26N4O5/c1-29-21-10-17(22(30-2)24-23(21)31-15-32-24)9-19-11-18(27-33-19)13-26-12-16-5-3-4-6-20(16)28-8-7-25-14-28/h3-8,10,14,19,26H,9,11-13,15H2,1-2H3/t19-/m0/s1
InChIKeyJXUYQGQOFRBGCM-IBGZPJMESA-N
MW450.50 g/mol
LogP3.10
Rot. Bonds9

About 1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine

1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine (PubChem CID 26415471) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine
PubChem CID26415471
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine
SMILESCOc1cc(C[C@H]2CC(CNCc3ccccc3-n3ccnc3)=NO2)c(OC)c2c1OCO2
InChIInChI=1S/C24H26N4O5/c1-29-21-10-17(22(30-2)24-23(21)31-15-32-24)9-19-11-18(27-33-19)13-26-12-16-5-3-4-6-20(16)28-8-7-25-14-28/h3-8,10,14,19,26H,9,11-13,15H2,1-2H3/t19-/m0/s1
InChIKeyJXUYQGQOFRBGCM-IBGZPJMESA-N
XLogP3.10
TPSA88.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine?
The IUPAC name of 1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine (CID 26415471) is 1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine.
What is the SMILES notation for 1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine?
The canonical SMILES for 1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine is COc1cc(C[C@H]2CC(CNCc3ccccc3-n3ccnc3)=NO2)c(OC)c2c1OCO2.
What is the InChIKey of 1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine?
The InChIKey is JXUYQGQOFRBGCM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26N4O5/c1-29-21-10-17(22(30-2)24-23(21)31-15-32-24)9-19-11-18(27-33-19)13-26-12-16-5-3-4-6-20(16)28-8-7-25-14-28/h3-8,10,14,19,26H,9,11-13,15H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine?
1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine has a molecular weight of 450.50 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine is sourced from PubChem (CID 26415471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).