2-fluoro-N-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C18H12FN5O2S2 — CID 50832790

IUPAC2-fluoro-N-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCc2nnc(-c3ccccc3)o2)s1)c1ccccc1F
InChIInChI=1S/C18H12FN5O2S2/c19-13-9-5-4-8-12(13)15(25)20-17-23-24-18(28-17)27-10-14-21-22-16(26-14)11-6-2-1-3-7-11/h1-9H,10H2,(H,20,23,25)
InChIKeyDRYGMZFWZNPTDX-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.27
Rot. Bonds6

About 2-fluoro-N-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

2-fluoro-N-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 50832790) has the molecular formula C18H12FN5O2S2 and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-fluoro-N-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID50832790
Molecular FormulaC18H12FN5O2S2
Molecular Weight413.46 g/mol
Exact Mass413.04
IUPAC Name2-fluoro-N-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCc2nnc(-c3ccccc3)o2)s1)c1ccccc1F
InChIInChI=1S/C18H12FN5O2S2/c19-13-9-5-4-8-12(13)15(25)20-17-23-24-18(28-17)27-10-14-21-22-16(26-14)11-6-2-1-3-7-11/h1-9H,10H2,(H,20,23,25)
InChIKeyDRYGMZFWZNPTDX-UHFFFAOYSA-N
XLogP4.27
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 50832790) is 2-fluoro-N-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCc2nnc(-c3ccccc3)o2)s1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is DRYGMZFWZNPTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O2S2/c19-13-9-5-4-8-12(13)15(25)20-17-23-24-18(28-17)27-10-14-21-22-16(26-14)11-6-2-1-3-7-11/h1-9H,10H2,(H,20,23,25).
What are the key properties of 2-fluoro-N-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-fluoro-N-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 413.46 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 50832790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).