N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetamide

C29H28N4O4S — CID 118559124

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetamide
SMILESCC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)cc2)no1
InChIInChI=1S/C29H28N4O4S/c1-29(2,3)26-17-27(32-37-26)31-28(34)15-19-5-10-22(11-6-19)33-18-30-24-16-21(9-14-25(24)33)20-7-12-23(13-8-20)38(4,35)36/h5-14,16-18H,15H2,1-4H3,(H,31,32,34)
InChIKeyLMFNJXLDISVWLF-UHFFFAOYSA-N
MW528.63 g/mol
LogP5.56
Rot. Bonds6

About N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetamide (PubChem CID 118559124) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetamide
PubChem CID118559124
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetamide
SMILESCC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)cc2)no1
InChIInChI=1S/C29H28N4O4S/c1-29(2,3)26-17-27(32-37-26)31-28(34)15-19-5-10-22(11-6-19)33-18-30-24-16-21(9-14-25(24)33)20-7-12-23(13-8-20)38(4,35)36/h5-14,16-18H,15H2,1-4H3,(H,31,32,34)
InChIKeyLMFNJXLDISVWLF-UHFFFAOYSA-N
XLogP5.56
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetamide (CID 118559124) is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetamide is CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)cc2)no1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetamide?
The InChIKey is LMFNJXLDISVWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-29(2,3)26-17-27(32-37-26)31-28(34)15-19-5-10-22(11-6-19)33-18-30-24-16-21(9-14-25(24)33)20-7-12-23(13-8-20)38(4,35)36/h5-14,16-18H,15H2,1-4H3,(H,31,32,34).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetamide has a molecular weight of 528.63 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 118559124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).