2-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide

C20H19N5O3 — CID 72842401

IUPAC2-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1cccc(-c2nc3ccc(C(=O)NCCc4nncn4C)cc3o2)c1
InChIInChI=1S/C20H19N5O3/c1-25-12-22-24-18(25)8-9-21-19(26)13-6-7-16-17(11-13)28-20(23-16)14-4-3-5-15(10-14)27-2/h3-7,10-12H,8-9H2,1-2H3,(H,21,26)
InChIKeyIYMXTHSEVUPPAI-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.60
Rot. Bonds6

About 2-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide

2-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 72842401) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
PubChem CID72842401
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name2-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1cccc(-c2nc3ccc(C(=O)NCCc4nncn4C)cc3o2)c1
InChIInChI=1S/C20H19N5O3/c1-25-12-22-24-18(25)8-9-21-19(26)13-6-7-16-17(11-13)28-20(23-16)14-4-3-5-15(10-14)27-2/h3-7,10-12H,8-9H2,1-2H3,(H,21,26)
InChIKeyIYMXTHSEVUPPAI-UHFFFAOYSA-N
XLogP2.60
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide (CID 72842401) is 2-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide is COc1cccc(-c2nc3ccc(C(=O)NCCc4nncn4C)cc3o2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is IYMXTHSEVUPPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-25-12-22-24-18(25)8-9-21-19(26)13-6-7-16-17(11-13)28-20(23-16)14-4-3-5-15(10-14)27-2/h3-7,10-12H,8-9H2,1-2H3,(H,21,26).
What are the key properties of 2-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
2-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 72842401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).