[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone

C20H20N2O4S — CID 51660353

IUPAC[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCC[C@@H]3c3cccs3)no2)cc1OC
InChIInChI=1S/C20H20N2O4S/c1-24-16-8-7-13(11-18(16)25-2)17-12-14(21-26-17)20(23)22-9-3-5-15(22)19-6-4-10-27-19/h4,6-8,10-12,15H,3,5,9H2,1-2H3/t15-/m1/s1
InChIKeyJJMFHBJQISDQJN-OAHLLOKOSA-N
MW384.46 g/mol
LogP4.40
Rot. Bonds5

About [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone

[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone (PubChem CID 51660353) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
PubChem CID51660353
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCC[C@@H]3c3cccs3)no2)cc1OC
InChIInChI=1S/C20H20N2O4S/c1-24-16-8-7-13(11-18(16)25-2)17-12-14(21-26-17)20(23)22-9-3-5-15(22)19-6-4-10-27-19/h4,6-8,10-12,15H,3,5,9H2,1-2H3/t15-/m1/s1
InChIKeyJJMFHBJQISDQJN-OAHLLOKOSA-N
XLogP4.40
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42921796
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 146230052
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51855884
[3-methoxy-4-(3-methylbutoxy)phenyl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 112767543
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone
CID 82130829
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-[(2S)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856197
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 15998425
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 92893460
[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methanone
CID 51855646
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 26189014
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 41367949
(3-phenyl-1,2-oxazol-5-yl)-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 51612891

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone (CID 51660353) is [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCC[C@@H]3c3cccs3)no2)cc1OC.
What is the InChIKey of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone?
The InChIKey is JJMFHBJQISDQJN-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-24-16-8-7-13(11-18(16)25-2)17-12-14(21-26-17)20(23)22-9-3-5-15(22)19-6-4-10-27-19/h4,6-8,10-12,15H,3,5,9H2,1-2H3/t15-/m1/s1.
What are the key properties of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone?
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone has a molecular weight of 384.46 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 51660353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).