N-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide

C19H13F6N3O2S — CID 46517408

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
SMILESCc1noc(CSc2ccccc2C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H13F6N3O2S/c1-10-26-16(30-28-10)9-31-15-5-3-2-4-14(15)17(29)27-13-7-11(18(20,21)22)6-12(8-13)19(23,24)25/h2-8H,9H2,1H3,(H,27,29)
InChIKeyKESWTDWJJKZCRH-UHFFFAOYSA-N
MW461.39 g/mol
LogP5.96
Rot. Bonds5

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide (PubChem CID 46517408) has the molecular formula C19H13F6N3O2S and a molecular weight of 461.39 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
PubChem CID46517408
Molecular FormulaC19H13F6N3O2S
Molecular Weight461.39 g/mol
Exact Mass461.06
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
SMILESCc1noc(CSc2ccccc2C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H13F6N3O2S/c1-10-26-16(30-28-10)9-31-15-5-3-2-4-14(15)17(29)27-13-7-11(18(20,21)22)6-12(8-13)19(23,24)25/h2-8H,9H2,1H3,(H,27,29)
InChIKeyKESWTDWJJKZCRH-UHFFFAOYSA-N
XLogP5.96
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.39
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxyphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 18154994
N-(2-bromophenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 30390679
[3-(trifluoromethyl)phenyl]methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30392165
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 30698035
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 33255161
N-(2-methyl-5-methylsulfonylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 43048434
methyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate
CID 30698820
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide
CID 55603958
N-ethyl-4-methyl-3-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide
CID 55782764
N-[3-(methylamino)propyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide;hydrochloride
CID 119431497
N-[(2-chlorophenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 31927874
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[2-(2-methylphenyl)ethyl]benzamide
CID 33186980

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide (CID 46517408) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide is Cc1noc(CSc2ccccc2C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide?
The InChIKey is KESWTDWJJKZCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O2S/c1-10-26-16(30-28-10)9-31-15-5-3-2-4-14(15)17(29)27-13-7-11(18(20,21)22)6-12(8-13)19(23,24)25/h2-8H,9H2,1H3,(H,27,29).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide has a molecular weight of 461.39 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 46517408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).