N-[(4-tert-butylphenyl)methyl]-5-[4-(fluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide

C21H23FN4O4S — CID 58525307

IUPACN-[(4-tert-butylphenyl)methyl]-5-[4-(fluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2nnc(-c3ccc(NS(=O)(=O)CF)cc3)o2)cc1
InChIInChI=1S/C21H23FN4O4S/c1-21(2,3)16-8-4-14(5-9-16)12-23-18(27)20-25-24-19(30-20)15-6-10-17(11-7-15)26-31(28,29)13-22/h4-11,26H,12-13H2,1-3H3,(H,23,27)
InChIKeyYLVANKNIUGWSPF-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.63
Rot. Bonds7

About N-[(4-tert-butylphenyl)methyl]-5-[4-(fluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide

N-[(4-tert-butylphenyl)methyl]-5-[4-(fluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 58525307) has the molecular formula C21H23FN4O4S and a molecular weight of 446.50 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-[4-(fluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-5-[4-(fluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID58525307
Molecular FormulaC21H23FN4O4S
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC NameN-[(4-tert-butylphenyl)methyl]-5-[4-(fluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2nnc(-c3ccc(NS(=O)(=O)CF)cc3)o2)cc1
InChIInChI=1S/C21H23FN4O4S/c1-21(2,3)16-8-4-14(5-9-16)12-23-18(27)20-25-24-19(30-20)15-6-10-17(11-7-15)26-31(28,29)13-22/h4-11,26H,12-13H2,1-3H3,(H,23,27)
InChIKeyYLVANKNIUGWSPF-UHFFFAOYSA-N
XLogP3.63
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-[4-(fluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-[4-(fluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide (CID 58525307) is N-[(4-tert-butylphenyl)methyl]-5-[4-(fluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-[4-(fluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-[4-(fluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide is CC(C)(C)c1ccc(CNC(=O)c2nnc(-c3ccc(NS(=O)(=O)CF)cc3)o2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-[4-(fluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is YLVANKNIUGWSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4S/c1-21(2,3)16-8-4-14(5-9-16)12-23-18(27)20-25-24-19(30-20)15-6-10-17(11-7-15)26-31(28,29)13-22/h4-11,26H,12-13H2,1-3H3,(H,23,27).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-[4-(fluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide?
N-[(4-tert-butylphenyl)methyl]-5-[4-(fluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-5-[4-(fluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 58525307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).