1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

C23H22N4O5 — CID 31054643

IUPAC1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
SMILESCOc1cc(-c2nc(CN(C)Cc3nc(-c4ccccc4)no3)c(C)o2)cc2c1OCO2
InChIInChI=1S/C23H22N4O5/c1-14-17(11-27(2)12-20-25-22(26-32-20)15-7-5-4-6-8-15)24-23(31-14)16-9-18(28-3)21-19(10-16)29-13-30-21/h4-10H,11-13H2,1-3H3
InChIKeyXILTXSDFLRPPNV-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.07
Rot. Bonds7

About 1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine (PubChem CID 31054643) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
PubChem CID31054643
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
SMILESCOc1cc(-c2nc(CN(C)Cc3nc(-c4ccccc4)no3)c(C)o2)cc2c1OCO2
InChIInChI=1S/C23H22N4O5/c1-14-17(11-27(2)12-20-25-22(26-32-20)15-7-5-4-6-8-15)24-23(31-14)16-9-18(28-3)21-19(10-16)29-13-30-21/h4-10H,11-13H2,1-3H3
InChIKeyXILTXSDFLRPPNV-UHFFFAOYSA-N
XLogP4.07
TPSA95.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 56860414
1-(3,4-dimethoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9058292
1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 8924238
(3R)-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methylpiperidin-3-ol
CID 95210615
1-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 56745997
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 26511243
(3S)-3-ethyl-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol
CID 95197835
[(2S)-4-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]morpholin-2-yl]methanamine
CID 95197021
3-[(2S)-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidin-2-yl]-4-methyl-1,2,5-oxadiazole
CID 25304764
N-methyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine
CID 55543480
1-(3,4-dichlorophenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9251541
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine
CID 46458812

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine?
The IUPAC name of 1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine (CID 31054643) is 1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine is COc1cc(-c2nc(CN(C)Cc3nc(-c4ccccc4)no3)c(C)o2)cc2c1OCO2.
What is the InChIKey of 1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine?
The InChIKey is XILTXSDFLRPPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-14-17(11-27(2)12-20-25-22(26-32-20)15-7-5-4-6-8-15)24-23(31-14)16-9-18(28-3)21-19(10-16)29-13-30-21/h4-10H,11-13H2,1-3H3.
What are the key properties of 1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine?
1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine has a molecular weight of 434.45 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine is sourced from PubChem (CID 31054643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).