N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide

C22H21FN4O2 — CID 24793865

IUPACN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCc1c(C(C)NC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cnn1C
InChIInChI=1S/C22H21FN4O2/c1-13(17-12-24-27(3)14(17)2)25-22(28)16-8-9-19-20(10-16)29-21(26-19)11-15-6-4-5-7-18(15)23/h4-10,12-13H,11H2,1-3H3,(H,25,28)
InChIKeyWUMMEKJBNYIHKL-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.09
Rot. Bonds5

About N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide

N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 24793865) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID24793865
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC NameN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCc1c(C(C)NC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cnn1C
InChIInChI=1S/C22H21FN4O2/c1-13(17-12-24-27(3)14(17)2)25-22(28)16-8-9-19-20(10-16)29-21(26-19)11-15-6-4-5-7-18(15)23/h4-10,12-13H,11H2,1-3H3,(H,25,28)
InChIKeyWUMMEKJBNYIHKL-UHFFFAOYSA-N
XLogP4.09
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide (CID 24793865) is N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide is Cc1c(C(C)NC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cnn1C.
What is the InChIKey of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is WUMMEKJBNYIHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-13(17-12-24-27(3)14(17)2)25-22(28)16-8-9-19-20(10-16)29-21(26-19)11-15-6-4-5-7-18(15)23/h4-10,12-13H,11H2,1-3H3,(H,25,28).
What are the key properties of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24793865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).