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

C17H12F4N4O3S — CID 139370028

IUPACN-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
SMILESCS(=O)(=NC(=O)c1ccc(Cc2noc(C(F)(F)F)n2)cc1)c1ccncc1F
InChIInChI=1S/C17H12F4N4O3S/c1-29(27,13-6-7-22-9-12(13)18)25-15(26)11-4-2-10(3-5-11)8-14-23-16(28-24-14)17(19,20)21/h2-7,9H,8H2,1H3
InChIKeyJVYJVKSUFQNNMP-UHFFFAOYSA-N
MW428.37 g/mol
LogP3.51
Rot. Bonds4

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

N-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide (PubChem CID 139370028) has the molecular formula C17H12F4N4O3S and a molecular weight of 428.37 g/mol. Its IUPAC name is N-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
PubChem CID139370028
Molecular FormulaC17H12F4N4O3S
Molecular Weight428.37 g/mol
Exact Mass428.06
IUPAC NameN-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
SMILESCS(=O)(=NC(=O)c1ccc(Cc2noc(C(F)(F)F)n2)cc1)c1ccncc1F
InChIInChI=1S/C17H12F4N4O3S/c1-29(27,13-6-7-22-9-12(13)18)25-15(26)11-4-2-10(3-5-11)8-14-23-16(28-24-14)17(19,20)21/h2-7,9H,8H2,1H3
InChIKeyJVYJVKSUFQNNMP-UHFFFAOYSA-N
XLogP3.51
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 139369745
methyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
CID 153332435
1-pyridin-3-yl-3-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]urea
CID 146461156
methyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
CID 153332602
N-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide
CID 139369973
methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
CID 153332470
N-[(4-cyanophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139369791
N,N-dimethyl-2-[S-methyl-N-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]sulfonimidoyl]ethanamine
CID 153332599
N-(cyclopropylmethyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 146461232
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-(3-methylphenyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzenecarbothioamide
CID 146461222

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide?
The IUPAC name of N-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide (CID 139370028) is N-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide.
What is the SMILES notation for N-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide?
The canonical SMILES for N-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide is CS(=O)(=NC(=O)c1ccc(Cc2noc(C(F)(F)F)n2)cc1)c1ccncc1F.
What is the InChIKey of N-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide?
The InChIKey is JVYJVKSUFQNNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4O3S/c1-29(27,13-6-7-22-9-12(13)18)25-15(26)11-4-2-10(3-5-11)8-14-23-16(28-24-14)17(19,20)21/h2-7,9H,8H2,1H3.
What are the key properties of N-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide?
N-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide has a molecular weight of 428.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide is sourced from PubChem (CID 139370028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).