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

C20H22N4O5 — CID 25304764

IUPAC3-[(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
SMILESCOc1cc(-c2nc(CN3CCC[C@H]3c3nonc3C)c(C)o2)cc2c1OCO2
InChIInChI=1S/C20H22N4O5/c1-11-18(23-29-22-11)15-5-4-6-24(15)9-14-12(2)28-20(21-14)13-7-16(25-3)19-17(8-13)26-10-27-19/h7-8,15H,4-6,9-10H2,1-3H3/t15-/m0/s1
InChIKeyLMDSJTUDBBHXLB-HNNXBMFYSA-N
MW398.42 g/mol
LogP3.42
Rot. Bonds5

About 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

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 (PubChem CID 25304764) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID25304764
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name3-[(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
SMILESCOc1cc(-c2nc(CN3CCC[C@H]3c3nonc3C)c(C)o2)cc2c1OCO2
InChIInChI=1S/C20H22N4O5/c1-11-18(23-29-22-11)15-5-4-6-24(15)9-14-12(2)28-20(21-14)13-7-16(25-3)19-17(8-13)26-10-27-19/h7-8,15H,4-6,9-10H2,1-3H3/t15-/m0/s1
InChIKeyLMDSJTUDBBHXLB-HNNXBMFYSA-N
XLogP3.42
TPSA95.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

3-[1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidin-2-yl]-4-methyl-1,2,5-oxadiazole
CID 45227472
(3R)-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methylpiperidin-3-ol
CID 95210615
3-[(2S)-1-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidin-2-yl]-4-methyl-1,2,5-oxadiazole
CID 28737597
(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
6,7-dimethoxy-3-[[(2R)-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one
CID 95230978
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
methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 42244942
2-(4-methoxy-2,3-dimethylphenyl)-4-[[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 26391215
2-(2,4-dimethoxyphenyl)-5-methyl-4-[[(2R)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 26336117
3-[(2S)-1-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-4-methyl-1,2,5-oxadiazole
CID 29022180
2-(2,4-dimethoxyphenyl)-4-[[(2S)-2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 42288009

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2nc(CN3CCC[C@H]3c3nonc3C)c(C)o2)cc2c1OCO2.
What is the InChIKey of 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?
The InChIKey is LMDSJTUDBBHXLB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-11-18(23-29-22-11)15-5-4-6-24(15)9-14-12(2)28-20(21-14)13-7-16(25-3)19-17(8-13)26-10-27-19/h7-8,15H,4-6,9-10H2,1-3H3/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 398.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25304764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).