2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide

C25H28N4O4 — CID 68655897

IUPAC2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
SMILESCc1c(-c2nc(C(=O)NC(C)C)co2)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C25H28N4O4/c1-16(2)28-24(30)19-15-32-25(29-19)23-17(3)22-20(8-4-9-21(22)33-23)31-12-6-11-27-14-18-7-5-10-26-13-18/h4-5,7-10,13,15-16,27H,6,11-12,14H2,1-3H3,(H,28,30)
InChIKeyPHCVBYJSFJLZJA-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.49
Rot. Bonds10

About 2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide

2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide (PubChem CID 68655897) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
PubChem CID68655897
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
SMILESCc1c(-c2nc(C(=O)NC(C)C)co2)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C25H28N4O4/c1-16(2)28-24(30)19-15-32-25(29-19)23-17(3)22-20(8-4-9-21(22)33-23)31-12-6-11-27-14-18-7-5-10-26-13-18/h4-5,7-10,13,15-16,27H,6,11-12,14H2,1-3H3,(H,28,30)
InChIKeyPHCVBYJSFJLZJA-UHFFFAOYSA-N
XLogP4.49
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid
CID 22615056
ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate
CID 68656626
3-[[3-methyl-2-(2-phenylethylsulfanylmethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615022
3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22614962
ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate
CID 510561
3-[[3-methyl-2-[(2,4,6-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22614968
3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615001
2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol
CID 22615075
3-[[3-methyl-2-[[2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-5-yl]oxymethyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615031
3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride
CID 53347743
2-phenyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 166211099
[3-methyl-4-[3-[methyl(pyridin-3-ylmethyl)amino]propoxy]-1-benzofuran-2-yl]methanol
CID 22615073

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide (CID 68655897) is 2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide is Cc1c(-c2nc(C(=O)NC(C)C)co2)oc2cccc(OCCCNCc3cccnc3)c12.
What is the InChIKey of 2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
The InChIKey is PHCVBYJSFJLZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-16(2)28-24(30)19-15-32-25(29-19)23-17(3)22-20(8-4-9-21(22)33-23)31-12-6-11-27-14-18-7-5-10-26-13-18/h4-5,7-10,13,15-16,27H,6,11-12,14H2,1-3H3,(H,28,30).
What are the key properties of 2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 68655897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).