3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one

C27H26N4O4 — CID 137106255

IUPAC3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(-c2nnc(Cc3noc4ccccc34)o2)c(O)c1-c1c(C)cccc1C
InChIInChI=1S/C27H26N4O4/c1-4-5-12-18-23(22-15(2)9-8-10-16(22)3)25(32)24(26(33)28-18)27-30-29-21(34-27)14-19-17-11-6-7-13-20(17)35-31-19/h6-11,13H,4-5,12,14H2,1-3H3,(H2,28,32,33)
InChIKeyVQXXKTYXNSKEFY-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.49
Rot. Bonds7

About 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one

3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one (PubChem CID 137106255) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one
PubChem CID137106255
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(-c2nnc(Cc3noc4ccccc34)o2)c(O)c1-c1c(C)cccc1C
InChIInChI=1S/C27H26N4O4/c1-4-5-12-18-23(22-15(2)9-8-10-16(22)3)25(32)24(26(33)28-18)27-30-29-21(34-27)14-19-17-11-6-7-13-20(17)35-31-19/h6-11,13H,4-5,12,14H2,1-3H3,(H2,28,32,33)
InChIKeyVQXXKTYXNSKEFY-UHFFFAOYSA-N
XLogP5.49
TPSA118.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one with MolForge

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Related Compounds

6-butyl-3-[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dichlorophenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106196
6-butyl-5-(2,6-dimethoxyphenyl)-3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-hydroxy-1H-pyridin-2-one
CID 137106140
3-[6-(1,2-benzoxazol-3-ylmethyl)-5-ethyl-4H-1,3-thiazin-2-yl]-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 163436430
5-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-butyl-6-hydroxy-3-(1-pyridin-3-ylethyl)pyrimidin-4-one
CID 137359624
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
CID 137106373
6-butyl-3-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106302
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
CID 137304670
2-[5-[6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxo-1H-pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 137106234
6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106228
6-butyl-4-hydroxy-3-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-5-(3-pyrrolidin-1-ylphenyl)-1H-pyridin-2-one
CID 137106186
3-[[5-[6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxo-1H-pyridin-3-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-oxazolidin-2-one
CID 137106288
2-[5-[6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxo-1H-pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 137106330

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one?
The IUPAC name of 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one (CID 137106255) is 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one.
What is the SMILES notation for 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one?
The canonical SMILES for 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(-c2nnc(Cc3noc4ccccc34)o2)c(O)c1-c1c(C)cccc1C.
What is the InChIKey of 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one?
The InChIKey is VQXXKTYXNSKEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-4-5-12-18-23(22-15(2)9-8-10-16(22)3)25(32)24(26(33)28-18)27-30-29-21(34-27)14-19-17-11-6-7-13-20(17)35-31-19/h6-11,13H,4-5,12,14H2,1-3H3,(H2,28,32,33).
What are the key properties of 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one?
3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one has a molecular weight of 470.53 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 137106255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).