3-(3-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonylmethyl]-1,2,4-oxadiazole

C18H15N3O4S2 — CID 47035268

IUPAC3-(3-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonylmethyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(CS(=O)(=O)Cc3coc(-c4cccs4)n3)n2)c1
InChIInChI=1S/C18H15N3O4S2/c1-12-4-2-5-13(8-12)17-20-16(25-21-17)11-27(22,23)10-14-9-24-18(19-14)15-6-3-7-26-15/h2-9H,10-11H2,1H3
InChIKeyDBJDWAFFPSXVOL-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.88
Rot. Bonds6

About 3-(3-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonylmethyl]-1,2,4-oxadiazole

3-(3-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonylmethyl]-1,2,4-oxadiazole (PubChem CID 47035268) has the molecular formula C18H15N3O4S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonylmethyl]-1,2,4-oxadiazole
PubChem CID47035268
Molecular FormulaC18H15N3O4S2
Molecular Weight401.47 g/mol
Exact Mass401.05
IUPAC Name3-(3-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonylmethyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(CS(=O)(=O)Cc3coc(-c4cccs4)n3)n2)c1
InChIInChI=1S/C18H15N3O4S2/c1-12-4-2-5-13(8-12)17-20-16(25-21-17)11-27(22,23)10-14-9-24-18(19-14)15-6-3-7-26-15/h2-9H,10-11H2,1H3
InChIKeyDBJDWAFFPSXVOL-UHFFFAOYSA-N
XLogP3.88
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 60531583
4-(2-phenylethylsulfonylmethyl)-2-thiophen-2-yl-1,3-oxazole
CID 51333896
5-(2-chloroprop-2-enylsulfonylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 47024366
2-[2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonyl]ethoxy]ethanol
CID 60563039
3-(2-methoxyphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 86926216
5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 60531081
2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonyl]propanamide
CID 47206964
N-(methylsulfamoyl)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 110632114
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 34773490
2,4,6-trimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 7680685
4-(chloromethyl)-2-thiophen-2-yl-1,3-oxazole
CID 2529531
3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11471260

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonylmethyl]-1,2,4-oxadiazole (CID 47035268) is 3-(3-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonylmethyl]-1,2,4-oxadiazole is Cc1cccc(-c2noc(CS(=O)(=O)Cc3coc(-c4cccs4)n3)n2)c1.
What is the InChIKey of 3-(3-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonylmethyl]-1,2,4-oxadiazole?
The InChIKey is DBJDWAFFPSXVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S2/c1-12-4-2-5-13(8-12)17-20-16(25-21-17)11-27(22,23)10-14-9-24-18(19-14)15-6-3-7-26-15/h2-9H,10-11H2,1H3.
What are the key properties of 3-(3-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonylmethyl]-1,2,4-oxadiazole?
3-(3-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonylmethyl]-1,2,4-oxadiazole has a molecular weight of 401.47 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 47035268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).