2-methyl-5-[5-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole

C24H19N3O4S — CID 53140965

IUPAC2-methyl-5-[5-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
SMILESCc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4ccc5oc(C)nc5c4)no3)cc2)cc1
InChIInChI=1S/C24H19N3O4S/c1-15-3-10-20(11-4-15)32(28,29)14-17-5-7-18(8-6-17)24-26-23(27-31-24)19-9-12-22-21(13-19)25-16(2)30-22/h3-13H,14H2,1-2H3
InChIKeyYHOMPTKQEBCOHT-UHFFFAOYSA-N
MW445.50 g/mol
LogP5.14
Rot. Bonds5

About 2-methyl-5-[5-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole

2-methyl-5-[5-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole (PubChem CID 53140965) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-methyl-5-[5-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-methyl-5-[5-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
PubChem CID53140965
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name2-methyl-5-[5-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
SMILESCc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4ccc5oc(C)nc5c4)no3)cc2)cc1
InChIInChI=1S/C24H19N3O4S/c1-15-3-10-20(11-4-15)32(28,29)14-17-5-7-18(8-6-17)24-26-23(27-31-24)19-9-12-22-21(13-19)25-16(2)30-22/h3-13H,14H2,1-2H3
InChIKeyYHOMPTKQEBCOHT-UHFFFAOYSA-N
XLogP5.14
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53140993
2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53141075
5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole
CID 53140950
5-(5-isoquinolin-1-yl-1,2,4-oxadiazol-3-yl)-2-methyl-1,3-benzoxazole
CID 53141037
2-methyl-5-[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53141055
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005
2-methyl-5-[5-(5-phenyl-1,3-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53141021
[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 59204295
2-methyl-1,3-benzoxazole-5-sulfonamide
CID 43173624
5-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole
CID 53141067
3-(3-ethoxyphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 45499683
[4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)phenyl]methanamine
CID 81422815

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-methyl-5-[5-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole (CID 53140965) is 2-methyl-5-[5-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-methyl-5-[5-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-methyl-5-[5-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole is Cc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4ccc5oc(C)nc5c4)no3)cc2)cc1.
What is the InChIKey of 2-methyl-5-[5-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
The InChIKey is YHOMPTKQEBCOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-15-3-10-20(11-4-15)32(28,29)14-17-5-7-18(8-6-17)24-26-23(27-31-24)19-9-12-22-21(13-19)25-16(2)30-22/h3-13H,14H2,1-2H3.
What are the key properties of 2-methyl-5-[5-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
2-methyl-5-[5-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole has a molecular weight of 445.50 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 53140965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).