N-[(3-methoxyphenyl)methyl]-N-methyl-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide

C22H21N5O4 — CID 24817782

IUPACN-[(3-methoxyphenyl)methyl]-N-methyl-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
SMILESCOc1cccc(CN(C)C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)c1
InChIInChI=1S/C22H21N5O4/c1-26(12-16-4-3-5-19(10-16)29-2)22(28)21-11-20(31-25-21)13-30-18-8-6-17(7-9-18)27-15-23-14-24-27/h3-11,14-15H,12-13H2,1-2H3
InChIKeyWOCQQXXLCIAJJL-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.12
Rot. Bonds8

About N-[(3-methoxyphenyl)methyl]-N-methyl-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide

N-[(3-methoxyphenyl)methyl]-N-methyl-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 24817782) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N-methyl-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-N-methyl-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
PubChem CID24817782
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC NameN-[(3-methoxyphenyl)methyl]-N-methyl-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
SMILESCOc1cccc(CN(C)C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)c1
InChIInChI=1S/C22H21N5O4/c1-26(12-16-4-3-5-19(10-16)29-2)22(28)21-11-20(31-25-21)13-30-18-8-6-17(7-9-18)27-15-23-14-24-27/h3-11,14-15H,12-13H2,1-2H3
InChIKeyWOCQQXXLCIAJJL-UHFFFAOYSA-N
XLogP3.12
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-N-methyl-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-N-methyl-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide (CID 24817782) is N-[(3-methoxyphenyl)methyl]-N-methyl-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-N-methyl-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N-methyl-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide is COc1cccc(CN(C)C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-N-methyl-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is WOCQQXXLCIAJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-26(12-16-4-3-5-19(10-16)29-2)22(28)21-11-20(31-25-21)13-30-18-8-6-17(7-9-18)27-15-23-14-24-27/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of N-[(3-methoxyphenyl)methyl]-N-methyl-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
N-[(3-methoxyphenyl)methyl]-N-methyl-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 419.44 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-N-methyl-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 24817782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).