N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide

C17H12F3N3O3S — CID 155235637

IUPACN-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(SC(F)(F)F)cc3)o2)cc1
InChIInChI=1S/C17H12F3N3O3S/c1-25-12-6-2-11(3-7-12)15-22-23-16(26-15)21-14(24)10-4-8-13(9-5-10)27-17(18,19)20/h2-9H,1H3,(H,21,23,24)
InChIKeyQJPWTUWZQWKIMQ-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.61
Rot. Bonds5

About N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide

N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 155235637) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide
PubChem CID155235637
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC NameN-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(SC(F)(F)F)cc3)o2)cc1
InChIInChI=1S/C17H12F3N3O3S/c1-25-12-6-2-11(3-7-12)15-22-23-16(26-15)21-14(24)10-4-8-13(9-5-10)27-17(18,19)20/h2-9H,1H3,(H,21,23,24)
InChIKeyQJPWTUWZQWKIMQ-UHFFFAOYSA-N
XLogP4.61
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide (CID 155235637) is N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide is COc1ccc(-c2nnc(NC(=O)c3ccc(SC(F)(F)F)cc3)o2)cc1.
What is the InChIKey of N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is QJPWTUWZQWKIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c1-25-12-6-2-11(3-7-12)15-22-23-16(26-15)21-14(24)10-4-8-13(9-5-10)27-17(18,19)20/h2-9H,1H3,(H,21,23,24).
What are the key properties of N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 395.36 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 155235637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).