[2-[5-[5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]aziridin-2-yl]methanol

C25H25N3O5 — CID 144611583

IUPAC[2-[5-[5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]aziridin-2-yl]methanol
SMILESCOc1ccc(-c2nc(-c3cc(C)c4oc(C5(CO)CN5)cc4c3)no2)cc1OCC1CC1
InChIInChI=1S/C25H25N3O5/c1-14-7-18(8-17-10-21(32-22(14)17)25(13-29)12-26-25)23-27-24(33-28-23)16-5-6-19(30-2)20(9-16)31-11-15-3-4-15/h5-10,15,26,29H,3-4,11-13H2,1-2H3
InChIKeyGFBYEHVZGOKZOE-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.05
Rot. Bonds8

About [2-[5-[5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]aziridin-2-yl]methanol

[2-[5-[5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]aziridin-2-yl]methanol (PubChem CID 144611583) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is [2-[5-[5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]aziridin-2-yl]methanol.

Molecular Properties

Compound Name[2-[5-[5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]aziridin-2-yl]methanol
PubChem CID144611583
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name[2-[5-[5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]aziridin-2-yl]methanol
SMILESCOc1ccc(-c2nc(-c3cc(C)c4oc(C5(CO)CN5)cc4c3)no2)cc1OCC1CC1
InChIInChI=1S/C25H25N3O5/c1-14-7-18(8-17-10-21(32-22(14)17)25(13-29)12-26-25)23-27-24(33-28-23)16-5-6-19(30-2)20(9-16)31-11-15-3-4-15/h5-10,15,26,29H,3-4,11-13H2,1-2H3
InChIKeyGFBYEHVZGOKZOE-UHFFFAOYSA-N
XLogP4.05
TPSA112.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
CID 42851340
[2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol
CID 144611595
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010360
2-(cyclopropylmethoxy)-5-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 143701909
[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol
CID 25110365
3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117465686
tert-butyl N-[5-[5-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 144611590
1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride
CID 119948113
3-(3,4-dimethoxyphenyl)-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 8895210
1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-3-(2-methoxyphenyl)propan-2-one
CID 69124555
3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 2054878
3-[3-chloro-4-[(4-methylcyclohexyl)methoxy]phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 59556650

Frequently Asked Questions

What is the IUPAC name of [2-[5-[5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]aziridin-2-yl]methanol?
The IUPAC name of [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) is [2-[5-[5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]aziridin-2-yl]methanol.
What is the SMILES notation for [2-[5-[5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]aziridin-2-yl]methanol?
The canonical SMILES for [2-[5-[5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]aziridin-2-yl]methanol is COc1ccc(-c2nc(-c3cc(C)c4oc(C5(CO)CN5)cc4c3)no2)cc1OCC1CC1.
What is the InChIKey of [2-[5-[5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]aziridin-2-yl]methanol?
The InChIKey is GFBYEHVZGOKZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-14-7-18(8-17-10-21(32-22(14)17)25(13-29)12-26-25)23-27-24(33-28-23)16-5-6-19(30-2)20(9-16)31-11-15-3-4-15/h5-10,15,26,29H,3-4,11-13H2,1-2H3.
What are the key properties of [2-[5-[5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]aziridin-2-yl]methanol?
[2-[5-[5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]aziridin-2-yl]methanol has a molecular weight of 447.49 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]aziridin-2-yl]methanol is sourced from PubChem (CID 144611583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).