2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-3-yl]-N-[(2-methyl-4-phenylmethoxyphenyl)-phenylmethyl]acetamide

C37H34N2O5 — CID 71247197

IUPAC2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-3-yl]-N-[(2-methyl-4-phenylmethoxyphenyl)-phenylmethyl]acetamide
SMILESCc1cc(OCc2ccccc2)ccc1C(NC(=O)Cc1c(C(O)c2c(C)noc2C)oc2ccccc12)c1ccccc1
InChIInChI=1S/C37H34N2O5/c1-23-20-28(42-22-26-12-6-4-7-13-26)18-19-29(23)35(27-14-8-5-9-15-27)38-33(40)21-31-30-16-10-11-17-32(30)43-37(31)36(41)34-24(2)39-44-25(34)3/h4-20,35-36,41H,21-22H2,1-3H3,(H,38,40)
InChIKeyZKKKJCAGIPATQN-UHFFFAOYSA-N
MW586.69 g/mol
LogP7.46
Rot. Bonds10

About 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-3-yl]-N-[(2-methyl-4-phenylmethoxyphenyl)-phenylmethyl]acetamide

2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-3-yl]-N-[(2-methyl-4-phenylmethoxyphenyl)-phenylmethyl]acetamide (PubChem CID 71247197) has the molecular formula C37H34N2O5 and a molecular weight of 586.69 g/mol. Its IUPAC name is 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-3-yl]-N-[(2-methyl-4-phenylmethoxyphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-3-yl]-N-[(2-methyl-4-phenylmethoxyphenyl)-phenylmethyl]acetamide
PubChem CID71247197
Molecular FormulaC37H34N2O5
Molecular Weight586.69 g/mol
Exact Mass586.25
IUPAC Name2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-3-yl]-N-[(2-methyl-4-phenylmethoxyphenyl)-phenylmethyl]acetamide
SMILESCc1cc(OCc2ccccc2)ccc1C(NC(=O)Cc1c(C(O)c2c(C)noc2C)oc2ccccc12)c1ccccc1
InChIInChI=1S/C37H34N2O5/c1-23-20-28(42-22-26-12-6-4-7-13-26)18-19-29(23)35(27-14-8-5-9-15-27)38-33(40)21-31-30-16-10-11-17-32(30)43-37(31)36(41)34-24(2)39-44-25(34)3/h4-20,35-36,41H,21-22H2,1-3H3,(H,38,40)
InChIKeyZKKKJCAGIPATQN-UHFFFAOYSA-N
XLogP7.46
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide
CID 71247059
2-[2-[(R)-(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
CID 171370077
2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-2-hydroxyethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
CID 78046380
2-[2-[[2-(dimethylamino)-2-oxoethoxy]-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
CID 71251104
4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]butanoic acid
CID 71247317
2-[4-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 71247898
N-[[2-(dimethylamino)phenyl]-phenylmethyl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide
CID 71493503
N-[(4-chlorophenyl)-(2-methylphenyl)methyl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide
CID 71493658
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]acetamide
CID 71493816
2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide
CID 71247255
2-[2-[(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide
CID 71247130
2-[2-[(3-aminoazetidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
CID 71246732

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-3-yl]-N-[(2-methyl-4-phenylmethoxyphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-3-yl]-N-[(2-methyl-4-phenylmethoxyphenyl)-phenylmethyl]acetamide (CID 71247197) is 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-3-yl]-N-[(2-methyl-4-phenylmethoxyphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-3-yl]-N-[(2-methyl-4-phenylmethoxyphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-3-yl]-N-[(2-methyl-4-phenylmethoxyphenyl)-phenylmethyl]acetamide is Cc1cc(OCc2ccccc2)ccc1C(NC(=O)Cc1c(C(O)c2c(C)noc2C)oc2ccccc12)c1ccccc1.
What is the InChIKey of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-3-yl]-N-[(2-methyl-4-phenylmethoxyphenyl)-phenylmethyl]acetamide?
The InChIKey is ZKKKJCAGIPATQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O5/c1-23-20-28(42-22-26-12-6-4-7-13-26)18-19-29(23)35(27-14-8-5-9-15-27)38-33(40)21-31-30-16-10-11-17-32(30)43-37(31)36(41)34-24(2)39-44-25(34)3/h4-20,35-36,41H,21-22H2,1-3H3,(H,38,40).
What are the key properties of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-3-yl]-N-[(2-methyl-4-phenylmethoxyphenyl)-phenylmethyl]acetamide?
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-3-yl]-N-[(2-methyl-4-phenylmethoxyphenyl)-phenylmethyl]acetamide has a molecular weight of 586.69 g/mol, XLogP of 7.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-3-yl]-N-[(2-methyl-4-phenylmethoxyphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 71247197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).