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

C19H13F3N4O3S — CID 139369791

IUPACN-[(4-cyanophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCS(=O)(Cc1ccc(C#N)cc1)=NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H13F3N4O3S/c1-30(28,11-13-4-2-12(10-23)3-5-13)26-17(27)15-8-6-14(7-9-15)16-24-18(29-25-16)19(20,21)22/h2-9H,11H2,1H3
InChIKeySFMUBEVWHUTRBV-UHFFFAOYSA-N
MW434.40 g/mol
LogP4.07
Rot. Bonds4

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

N-[(4-cyanophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 139369791) has the molecular formula C19H13F3N4O3S and a molecular weight of 434.40 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID139369791
Molecular FormulaC19H13F3N4O3S
Molecular Weight434.40 g/mol
Exact Mass434.07
IUPAC NameN-[(4-cyanophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCS(=O)(Cc1ccc(C#N)cc1)=NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H13F3N4O3S/c1-30(28,11-13-4-2-12(10-23)3-5-13)26-17(27)15-8-6-14(7-9-15)16-24-18(29-25-16)19(20,21)22/h2-9H,11H2,1H3
InChIKeySFMUBEVWHUTRBV-UHFFFAOYSA-N
XLogP4.07
TPSA109.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-bromophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370000
N-(2-methoxyethyl-methyl-oxo-λ6-sulfanylidene)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 155269148
N-(methyl-oxo-propan-2-yl-λ6-sulfanylidene)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370013
N-[(4-methoxyphenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 158675656
N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370099
N-[(3-fluorophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 158984067
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155193335
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
N-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]methanesulfonamide
CID 147615340
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256
methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
CID 153332475

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[(4-cyanophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 139369791) is N-[(4-cyanophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is CS(=O)(Cc1ccc(C#N)cc1)=NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is SFMUBEVWHUTRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O3S/c1-30(28,11-13-4-2-12(10-23)3-5-13)26-17(27)15-8-6-14(7-9-15)16-24-18(29-25-16)19(20,21)22/h2-9H,11H2,1H3.
What are the key properties of N-[(4-cyanophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[(4-cyanophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 434.40 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 139369791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).