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

C19H14F3N3O3S — CID 18562109

IUPACN-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)c1ccccc1
InChIInChI=1S/C19H14F3N3O3S/c20-19(21,22)14-8-4-7-13(9-14)17(27)23-10-16-24-25-18(28-16)29-11-15(26)12-5-2-1-3-6-12/h1-9H,10-11H2,(H,23,27)
InChIKeyOFDTXQWQVGWEMV-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.99
Rot. Bonds7

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

N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 18562109) has the molecular formula C19H14F3N3O3S and a molecular weight of 421.40 g/mol. Its IUPAC name is N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID18562109
Molecular FormulaC19H14F3N3O3S
Molecular Weight421.40 g/mol
Exact Mass421.07
IUPAC NameN-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)c1ccccc1
InChIInChI=1S/C19H14F3N3O3S/c20-19(21,22)14-8-4-7-13(9-14)17(27)23-10-16-24-25-18(28-16)29-11-15(26)12-5-2-1-3-6-12/h1-9H,10-11H2,(H,23,27)
InChIKeyOFDTXQWQVGWEMV-UHFFFAOYSA-N
XLogP3.99
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 7205279
N-[[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 41106065
N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide
CID 18562132
N-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502166
N-[[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502104
N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502147
N-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205193
N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205201
3,4-dimethoxy-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 4087582
(2-chlorophenyl) 2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 20896275
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
1-phenyl-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2746579

Frequently Asked Questions

What is the IUPAC name of N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)benzamide (CID 18562109) is N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)benzamide is O=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)c1ccccc1.
What is the InChIKey of N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OFDTXQWQVGWEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3S/c20-19(21,22)14-8-4-7-13(9-14)17(27)23-10-16-24-25-18(28-16)29-11-15(26)12-5-2-1-3-6-12/h1-9H,10-11H2,(H,23,27).
What are the key properties of N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 421.40 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 18562109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).