[2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol

C23H22N4O5 — CID 144611595

IUPAC[2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol
SMILESCCCOc1ccc(-c2nc(-c3ccc4oc(C5(CO)CN5)cc4c3)no2)cc1CN=O
InChIInChI=1S/C23H22N4O5/c1-2-7-30-18-5-4-15(9-17(18)11-25-29)22-26-21(27-32-22)14-3-6-19-16(8-14)10-20(31-19)23(13-28)12-24-23/h3-6,8-10,24,28H,2,7,11-13H2,1H3
InChIKeyCFSQKBLPJJREQM-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.00
Rot. Bonds9

About [2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol

[2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol (PubChem CID 144611595) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is [2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol.

Molecular Properties

Compound Name[2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol
PubChem CID144611595
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name[2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol
SMILESCCCOc1ccc(-c2nc(-c3ccc4oc(C5(CO)CN5)cc4c3)no2)cc1CN=O
InChIInChI=1S/C23H22N4O5/c1-2-7-30-18-5-4-15(9-17(18)11-25-29)22-26-21(27-32-22)14-3-6-19-16(8-14)10-20(31-19)23(13-28)12-24-23/h3-6,8-10,24,28H,2,7,11-13H2,1H3
InChIKeyCFSQKBLPJJREQM-UHFFFAOYSA-N
XLogP4.00
TPSA132.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile
CID 46200292
2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
CID 74221209
2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]butan-1-ol
CID 170107949
[2-[5-[5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]aziridin-2-yl]methanol
CID 144611583
2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]methylamino]propane-1,3-diol
CID 74221017
1-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851442
tert-butyl N-[5-[5-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 86660629
3-(3-methoxy-4-propoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 46043975
3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 2054878
[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol
CID 25110365
2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol
CID 91129188
5-(4-fluorophenyl)-3-(4-propoxyphenyl)-1,2,4-oxadiazole
CID 46044140

Frequently Asked Questions

What is the IUPAC name of [2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol?
The IUPAC name of [2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol (CID 144611595) is [2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol.
What is the SMILES notation for [2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol?
The canonical SMILES for [2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol is CCCOc1ccc(-c2nc(-c3ccc4oc(C5(CO)CN5)cc4c3)no2)cc1CN=O.
What is the InChIKey of [2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol?
The InChIKey is CFSQKBLPJJREQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-2-7-30-18-5-4-15(9-17(18)11-25-29)22-26-21(27-32-22)14-3-6-19-16(8-14)10-20(31-19)23(13-28)12-24-23/h3-6,8-10,24,28H,2,7,11-13H2,1H3.
What are the key properties of [2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol?
[2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol has a molecular weight of 434.45 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol is sourced from PubChem (CID 144611595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).