5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-N,2-diphenyltriazole-4-carboxamide

C29H27N5O3 — CID 59088852

IUPAC5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-N,2-diphenyltriazole-4-carboxamide
SMILESCc1nc(CCOc2ccc(Cc3nn(-c4ccccc4)nc3C(=O)Nc3ccccc3)cc2)c(C)o1
InChIInChI=1S/C29H27N5O3/c1-20-26(30-21(2)37-20)17-18-36-25-15-13-22(14-16-25)19-27-28(29(35)31-23-9-5-3-6-10-23)33-34(32-27)24-11-7-4-8-12-24/h3-16H,17-19H2,1-2H3,(H,31,35)
InChIKeyVEYCINWIWOWGCM-UHFFFAOYSA-N
MW493.57 g/mol
LogP5.34
Rot. Bonds9

About 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-N,2-diphenyltriazole-4-carboxamide

5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-N,2-diphenyltriazole-4-carboxamide (PubChem CID 59088852) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-N,2-diphenyltriazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-N,2-diphenyltriazole-4-carboxamide
PubChem CID59088852
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-N,2-diphenyltriazole-4-carboxamide
SMILESCc1nc(CCOc2ccc(Cc3nn(-c4ccccc4)nc3C(=O)Nc3ccccc3)cc2)c(C)o1
InChIInChI=1S/C29H27N5O3/c1-20-26(30-21(2)37-20)17-18-36-25-15-13-22(14-16-25)19-27-28(29(35)31-23-9-5-3-6-10-23)33-34(32-27)24-11-7-4-8-12-24/h3-16H,17-19H2,1-2H3,(H,31,35)
InChIKeyVEYCINWIWOWGCM-UHFFFAOYSA-N
XLogP5.34
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid
CID 44565059
1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid
CID 157460669
5-[[3-[3-(2,5-dimethyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid
CID 23402816
5-[1-[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid
CID 23402790
3-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid;3-(4-methoxyphenyl)-2-methylpropanenitrile
CID 158556605
5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-2-phenyltriazole-4-carboxamide
CID 9490444
4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-nitroso-3-oxo-N-phenylbutanamide
CID 91099870
5-methyl-N-phenyl-1-(4-propoxyphenyl)triazole-4-carboxamide
CID 17014853
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl 4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-3-carboxylate
CID 23402705
N-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 3827368
1-hydroxy-3-methyl-1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]urea
CID 15646286
methyl (2S)-2-amino-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 10714801

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-N,2-diphenyltriazole-4-carboxamide?
The IUPAC name of 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-N,2-diphenyltriazole-4-carboxamide (CID 59088852) is 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-N,2-diphenyltriazole-4-carboxamide.
What is the SMILES notation for 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-N,2-diphenyltriazole-4-carboxamide?
The canonical SMILES for 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-N,2-diphenyltriazole-4-carboxamide is Cc1nc(CCOc2ccc(Cc3nn(-c4ccccc4)nc3C(=O)Nc3ccccc3)cc2)c(C)o1.
What is the InChIKey of 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-N,2-diphenyltriazole-4-carboxamide?
The InChIKey is VEYCINWIWOWGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-20-26(30-21(2)37-20)17-18-36-25-15-13-22(14-16-25)19-27-28(29(35)31-23-9-5-3-6-10-23)33-34(32-27)24-11-7-4-8-12-24/h3-16H,17-19H2,1-2H3,(H,31,35).
What are the key properties of 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-N,2-diphenyltriazole-4-carboxamide?
5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-N,2-diphenyltriazole-4-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-N,2-diphenyltriazole-4-carboxamide is sourced from PubChem (CID 59088852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).