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

C23H24N4O3 — CID 24790186

IUPACN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NC(C)c4cn(C)nc4C)cc3o2)cc1
InChIInChI=1S/C23H24N4O3/c1-14(19-13-27(3)26-15(19)2)24-23(28)17-7-10-20-21(12-17)30-22(25-20)11-16-5-8-18(29-4)9-6-16/h5-10,12-14H,11H2,1-4H3,(H,24,28)
InChIKeyVXGGFMCLLJYMGG-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.96
Rot. Bonds6

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

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 24790186) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID24790186
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC NameN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NC(C)c4cn(C)nc4C)cc3o2)cc1
InChIInChI=1S/C23H24N4O3/c1-14(19-13-27(3)26-15(19)2)24-23(28)17-7-10-20-21(12-17)30-22(25-20)11-16-5-8-18(29-4)9-6-16/h5-10,12-14H,11H2,1-4H3,(H,24,28)
InChIKeyVXGGFMCLLJYMGG-UHFFFAOYSA-N
XLogP3.96
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide (CID 24790186) is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)NC(C)c4cn(C)nc4C)cc3o2)cc1.
What is the InChIKey of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is VXGGFMCLLJYMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-14(19-13-27(3)26-15(19)2)24-23(28)17-7-10-20-21(12-17)30-22(25-20)11-16-5-8-18(29-4)9-6-16/h5-10,12-14H,11H2,1-4H3,(H,24,28).
What are the key properties of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide?
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24790186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).