N-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine

C23H24N4O3 — CID 75130963

IUPACN-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine
SMILESCOc1ccc(-c2noc(C3CC(NCc4cc5ccccc5o4)CN3C)n2)cc1
InChIInChI=1S/C23H24N4O3/c1-27-14-17(24-13-19-11-16-5-3-4-6-21(16)29-19)12-20(27)23-25-22(26-30-23)15-7-9-18(28-2)10-8-15/h3-11,17,20,24H,12-14H2,1-2H3
InChIKeyJMMNQAZVWCCXCT-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.03
Rot. Bonds6

About N-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine

N-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine (PubChem CID 75130963) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine
PubChem CID75130963
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC NameN-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine
SMILESCOc1ccc(-c2noc(C3CC(NCc4cc5ccccc5o4)CN3C)n2)cc1
InChIInChI=1S/C23H24N4O3/c1-27-14-17(24-13-19-11-16-5-3-4-6-21(16)29-19)12-20(27)23-25-22(26-30-23)15-7-9-18(28-2)10-8-15/h3-11,17,20,24H,12-14H2,1-2H3
InChIKeyJMMNQAZVWCCXCT-UHFFFAOYSA-N
XLogP4.03
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile
CID 75130954
N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide
CID 25338586
4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide
CID 25338550
N-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-2-phenoxyacetamide
CID 74442693
2-(4-methoxyphenyl)-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]acetamide
CID 74577385
(3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26743748
4-methoxy-N-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzamide
CID 25338790
2-(4-methoxyphenyl)-N-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]acetamide
CID 25338373
N-(1-benzofuran-2-ylmethyl)-1-methylpyrrolidin-3-amine
CID 54950067
4-[[1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid
CID 74443061
4-[[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid
CID 25338759
1-ethyl-3-[1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 74443067

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine?
The IUPAC name of N-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine (CID 75130963) is N-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine.
What is the SMILES notation for N-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine?
The canonical SMILES for N-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine is COc1ccc(-c2noc(C3CC(NCc4cc5ccccc5o4)CN3C)n2)cc1.
What is the InChIKey of N-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine?
The InChIKey is JMMNQAZVWCCXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-27-14-17(24-13-19-11-16-5-3-4-6-21(16)29-19)12-20(27)23-25-22(26-30-23)15-7-9-18(28-2)10-8-15/h3-11,17,20,24H,12-14H2,1-2H3.
What are the key properties of N-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine?
N-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine has a molecular weight of 404.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine is sourced from PubChem (CID 75130963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).