2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]methylamino]propane-1,3-diol

C24H27N3O6 — CID 74221017

IUPAC2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]methylamino]propane-1,3-diol
SMILESCCOc1ccc(-c2nc(-c3ccc4oc(CNC(CO)CO)cc4c3)no2)cc1OCC
InChIInChI=1S/C24H27N3O6/c1-3-30-21-8-6-16(11-22(21)31-4-2)24-26-23(27-33-24)15-5-7-20-17(9-15)10-19(32-20)12-25-18(13-28)14-29/h5-11,18,25,28-29H,3-4,12-14H2,1-2H3
InChIKeyRGUNSXKCDBBMGY-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.39
Rot. Bonds11

About 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]methylamino]propane-1,3-diol

2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]methylamino]propane-1,3-diol (PubChem CID 74221017) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]methylamino]propane-1,3-diol
PubChem CID74221017
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]methylamino]propane-1,3-diol
SMILESCCOc1ccc(-c2nc(-c3ccc4oc(CNC(CO)CO)cc4c3)no2)cc1OCC
InChIInChI=1S/C24H27N3O6/c1-3-30-21-8-6-16(11-22(21)31-4-2)24-26-23(27-33-24)15-5-7-20-17(9-15)10-19(32-20)12-25-18(13-28)14-29/h5-11,18,25,28-29H,3-4,12-14H2,1-2H3
InChIKeyRGUNSXKCDBBMGY-UHFFFAOYSA-N
XLogP3.39
TPSA123.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Cym5442
CID 25110406
(2S)-2-amino-3-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
CID 162672809
2-Amino-2-(5-(5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl)benzofuran-2-yl)propane-1,3-diol
CID 45255647
N-(furan-2-ylmethyl)-2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 665858
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide
CID 2000593
3,4,5-triethoxy-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
CID 16013508
2-Amino-2-((5-(5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl)isoindolin-2-yl)methyl)propane-1,3-diol
CID 46195468
[3-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol
CID 25110353
2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol
CID 25110383
N-(furan-2-ylmethyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 667406
5-(3,4-Diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 25110259
1-[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]methylamino]propane-1,3-diol?
The IUPAC name of 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]methylamino]propane-1,3-diol (CID 74221017) is 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]methylamino]propane-1,3-diol?
The canonical SMILES for 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]methylamino]propane-1,3-diol is CCOc1ccc(-c2nc(-c3ccc4oc(CNC(CO)CO)cc4c3)no2)cc1OCC.
What is the InChIKey of 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]methylamino]propane-1,3-diol?
The InChIKey is RGUNSXKCDBBMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-3-30-21-8-6-16(11-22(21)31-4-2)24-26-23(27-33-24)15-5-7-20-17(9-15)10-19(32-20)12-25-18(13-28)14-29/h5-11,18,25,28-29H,3-4,12-14H2,1-2H3.
What are the key properties of 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]methylamino]propane-1,3-diol?
2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]methylamino]propane-1,3-diol has a molecular weight of 453.50 g/mol, XLogP of 3.39, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]methylamino]propane-1,3-diol is sourced from PubChem (CID 74221017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).