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

C17H11ClF3N3O3S — CID 155235609

IUPACN-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide
SMILESCOc1ccc(Cl)cc1-c1nnc(NC(=O)c2ccc(SC(F)(F)F)cc2)o1
InChIInChI=1S/C17H11ClF3N3O3S/c1-26-13-7-4-10(18)8-12(13)15-23-24-16(27-15)22-14(25)9-2-5-11(6-3-9)28-17(19,20)21/h2-8H,1H3,(H,22,24,25)
InChIKeyKERDWUXVXNSHSG-UHFFFAOYSA-N
MW429.81 g/mol
LogP5.26
Rot. Bonds5

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

N-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 155235609) has the molecular formula C17H11ClF3N3O3S and a molecular weight of 429.81 g/mol. Its IUPAC name is N-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide
PubChem CID155235609
Molecular FormulaC17H11ClF3N3O3S
Molecular Weight429.81 g/mol
Exact Mass429.02
IUPAC NameN-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide
SMILESCOc1ccc(Cl)cc1-c1nnc(NC(=O)c2ccc(SC(F)(F)F)cc2)o1
InChIInChI=1S/C17H11ClF3N3O3S/c1-26-13-7-4-10(18)8-12(13)15-23-24-16(27-15)22-14(25)9-2-5-11(6-3-9)28-17(19,20)21/h2-8H,1H3,(H,22,24,25)
InChIKeyKERDWUXVXNSHSG-UHFFFAOYSA-N
XLogP5.26
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.81
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide (CID 155235609) is N-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide is COc1ccc(Cl)cc1-c1nnc(NC(=O)c2ccc(SC(F)(F)F)cc2)o1.
What is the InChIKey of N-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is KERDWUXVXNSHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O3S/c1-26-13-7-4-10(18)8-12(13)15-23-24-16(27-15)22-14(25)9-2-5-11(6-3-9)28-17(19,20)21/h2-8H,1H3,(H,22,24,25).
What are the key properties of N-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
N-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 429.81 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 155235609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).