N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C18H14F3N3O4S — CID 139370099

IUPACN-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCOc1cccc(S(C)(=O)=NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C18H14F3N3O4S/c1-27-13-4-3-5-14(10-13)29(2,26)24-16(25)12-8-6-11(7-9-12)15-22-17(28-23-15)18(19,20)21/h3-10H,1-2H3
InChIKeyHDYNNDRTLGMWNE-UHFFFAOYSA-N
MW425.39 g/mol
LogP4.06
Rot. Bonds4

About N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 139370099) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID139370099
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC NameN-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCOc1cccc(S(C)(=O)=NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C18H14F3N3O4S/c1-27-13-4-3-5-14(10-13)29(2,26)24-16(25)12-8-6-11(7-9-12)15-22-17(28-23-15)18(19,20)21/h3-10H,1-2H3
InChIKeyHDYNNDRTLGMWNE-UHFFFAOYSA-N
XLogP4.06
TPSA94.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139369929
3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide
CID 146264395
N-(methyl-oxo-propan-2-yl-λ6-sulfanylidene)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370013
N-(2-methoxyethyl-methyl-oxo-λ6-sulfanylidene)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 155269148
N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 162532736
(2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 153332548
(3-methoxyphenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane
CID 161247242
N-[(4-bromophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370000
N-[(4-cyanophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139369791
N-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide
CID 139369973
imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 139383494
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-2-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]acetamide
CID 162532721

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 139370099) is N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is COc1cccc(S(C)(=O)=NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is HDYNNDRTLGMWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c1-27-13-4-3-5-14(10-13)29(2,26)24-16(25)12-8-6-11(7-9-12)15-22-17(28-23-15)18(19,20)21/h3-10H,1-2H3.
What are the key properties of N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 425.39 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 139370099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).