N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide

C23H20N2O4S — CID 17478939

IUPACN-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
SMILESCC(NC(=O)c1ccc2noc(-c3ccccc3)c2c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H20N2O4S/c1-15(16-8-11-19(12-9-16)30(2,27)28)24-23(26)18-10-13-21-20(14-18)22(29-25-21)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,24,26)
InChIKeyZFTQWRQCGRWVFA-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.39
Rot. Bonds5

About N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide

N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide (PubChem CID 17478939) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
PubChem CID17478939
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC NameN-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
SMILESCC(NC(=O)c1ccc2noc(-c3ccccc3)c2c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H20N2O4S/c1-15(16-8-11-19(12-9-16)30(2,27)28)24-23(26)18-10-13-21-20(14-18)22(29-25-21)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,24,26)
InChIKeyZFTQWRQCGRWVFA-UHFFFAOYSA-N
XLogP4.39
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid
CID 97263051
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 51087247
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 31883285
N-(2-methylsulfonylethyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 60545395
methyl 3-phenyl-3-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]propanoate
CID 24516885
3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide
CID 60555246
N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenoxybenzamide
CID 18096179
N-(4-acetamidophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465275
3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide
CID 18110112
3-(4-methylphenyl)-N-(2-phenylpropyl)-2,1-benzoxazole-5-carboxamide
CID 22575656
3-(4-fluorophenyl)-N-methylsulfonyl-2,1-benzoxazole-5-carboxamide
CID 146154705
methyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate
CID 9427242

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
The IUPAC name of N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide (CID 17478939) is N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide is CC(NC(=O)c1ccc2noc(-c3ccccc3)c2c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
The InChIKey is ZFTQWRQCGRWVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-15(16-8-11-19(12-9-16)30(2,27)28)24-23(26)18-10-13-21-20(14-18)22(29-25-21)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,24,26).
What are the key properties of N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 17478939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).