2-(2-methoxyethyl)-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]-1,3-benzoxazole-6-carboxamide

C22H22N4O3 — CID 24790588

IUPAC2-(2-methoxyethyl)-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCOCCc1nc2ccc(C(=O)N(C)Cc3cccc(-n4cccn4)c3)cc2o1
InChIInChI=1S/C22H22N4O3/c1-25(15-16-5-3-6-18(13-16)26-11-4-10-23-26)22(27)17-7-8-19-20(14-17)29-21(24-19)9-12-28-2/h3-8,10-11,13-14H,9,12,15H2,1-2H3
InChIKeyVEDYXJWODJCEPZ-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.47
Rot. Bonds7

About 2-(2-methoxyethyl)-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]-1,3-benzoxazole-6-carboxamide

2-(2-methoxyethyl)-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 24790588) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyethyl)-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID24790588
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name2-(2-methoxyethyl)-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCOCCc1nc2ccc(C(=O)N(C)Cc3cccc(-n4cccn4)c3)cc2o1
InChIInChI=1S/C22H22N4O3/c1-25(15-16-5-3-6-18(13-16)26-11-4-10-23-26)22(27)17-7-8-19-20(14-17)29-21(24-19)9-12-28-2/h3-8,10-11,13-14H,9,12,15H2,1-2H3
InChIKeyVEDYXJWODJCEPZ-UHFFFAOYSA-N
XLogP3.47
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-(2-methoxyethyl)-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]-1,3-benzoxazole-6-carboxamide (CID 24790588) is 2-(2-methoxyethyl)-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-(2-methoxyethyl)-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-(2-methoxyethyl)-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]-1,3-benzoxazole-6-carboxamide is COCCc1nc2ccc(C(=O)N(C)Cc3cccc(-n4cccn4)c3)cc2o1.
What is the InChIKey of 2-(2-methoxyethyl)-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is VEDYXJWODJCEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-25(15-16-5-3-6-18(13-16)26-11-4-10-23-26)22(27)17-7-8-19-20(14-17)29-21(24-19)9-12-28-2/h3-8,10-11,13-14H,9,12,15H2,1-2H3.
What are the key properties of 2-(2-methoxyethyl)-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]-1,3-benzoxazole-6-carboxamide?
2-(2-methoxyethyl)-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24790588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).