2-chloro-6-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

C18H13ClFN3O3S — CID 3243696

IUPAC2-chloro-6-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)c1ccccc1
InChIInChI=1S/C18H13ClFN3O3S/c19-12-7-4-8-13(20)16(12)17(25)21-9-15-22-23-18(26-15)27-10-14(24)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,21,25)
InChIKeyMYOVEBZFTFNEFG-UHFFFAOYSA-N
MW405.84 g/mol
LogP3.77
Rot. Bonds7

About 2-chloro-6-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

2-chloro-6-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide (PubChem CID 3243696) has the molecular formula C18H13ClFN3O3S and a molecular weight of 405.84 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
PubChem CID3243696
Molecular FormulaC18H13ClFN3O3S
Molecular Weight405.84 g/mol
Exact Mass405.04
IUPAC Name2-chloro-6-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)c1ccccc1
InChIInChI=1S/C18H13ClFN3O3S/c19-12-7-4-8-13(20)16(12)17(25)21-9-15-22-23-18(26-15)27-10-14(24)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,21,25)
InChIKeyMYOVEBZFTFNEFG-UHFFFAOYSA-N
XLogP3.77
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide (CID 3243696) is 2-chloro-6-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide is O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)c1ccccc1.
What is the InChIKey of 2-chloro-6-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide?
The InChIKey is MYOVEBZFTFNEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O3S/c19-12-7-4-8-13(20)16(12)17(25)21-9-15-22-23-18(26-15)27-10-14(24)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,21,25).
What are the key properties of 2-chloro-6-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide?
2-chloro-6-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide has a molecular weight of 405.84 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide is sourced from PubChem (CID 3243696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).