4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxamide

C22H25N3O5 — CID 175480350

IUPAC4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxamide
SMILESCc1ccc(COc2ccc3oc(C)c(C(N)=O)c3c2C2(CO)CCOCC2)nn1
InChIInChI=1S/C22H25N3O5/c1-13-3-4-15(25-24-13)11-29-17-6-5-16-19(18(21(23)27)14(2)30-16)20(17)22(12-26)7-9-28-10-8-22/h3-6,26H,7-12H2,1-2H3,(H2,23,27)
InChIKeyGGTGHKBKXUEISE-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.56
Rot. Bonds6

About 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxamide

4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxamide (PubChem CID 175480350) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxamide
PubChem CID175480350
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxamide
SMILESCc1ccc(COc2ccc3oc(C)c(C(N)=O)c3c2C2(CO)CCOCC2)nn1
InChIInChI=1S/C22H25N3O5/c1-13-3-4-15(25-24-13)11-29-17-6-5-16-19(18(21(23)27)14(2)30-16)20(17)22(12-26)7-9-28-10-8-22/h3-6,26H,7-12H2,1-2H3,(H2,23,27)
InChIKeyGGTGHKBKXUEISE-UHFFFAOYSA-N
XLogP2.56
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480271
4-[3-(hydroxymethyl)oxolan-3-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480352
4-[3-(hydroxymethyl)oxolan-3-yl]-5-[(2-methoxy-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 175480519
4-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
CID 175480674
4-(3-carbamoyloxolan-3-yl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480279
4-(3-carbamoyloxetan-3-yl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480533
2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380674
4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide
CID 175480545
4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-2-methyl-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide
CID 175480235
N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(5-methylpyrazin-2-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380239
4-(1-carbamoylcyclobutyl)-5-[1-(2-fluorophenyl)-2-hydroxyethoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 175486611
methyl 4-[[4-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]oxane-4-carboxylate
CID 163380704

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxamide?
The IUPAC name of 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxamide (CID 175480350) is 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxamide is Cc1ccc(COc2ccc3oc(C)c(C(N)=O)c3c2C2(CO)CCOCC2)nn1.
What is the InChIKey of 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxamide?
The InChIKey is GGTGHKBKXUEISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-13-3-4-15(25-24-13)11-29-17-6-5-16-19(18(21(23)27)14(2)30-16)20(17)22(12-26)7-9-28-10-8-22/h3-6,26H,7-12H2,1-2H3,(H2,23,27).
What are the key properties of 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxamide?
4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 175480350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).