5-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine

C18H16FN5OS3 — CID 24519497

IUPAC5-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine
SMILESCCc1sc(-c2nnc(CSc3nnc(Nc4ccc(F)cc4)s3)o2)cc1C
InChIInChI=1S/C18H16FN5OS3/c1-3-13-10(2)8-14(27-13)16-22-21-15(25-16)9-26-18-24-23-17(28-18)20-12-6-4-11(19)5-7-12/h4-8H,3,9H2,1-2H3,(H,20,23)
InChIKeyVILZFRACLGMQFF-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.70
Rot. Bonds7

About 5-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine

5-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 24519497) has the molecular formula C18H16FN5OS3 and a molecular weight of 433.56 g/mol. Its IUPAC name is 5-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine
PubChem CID24519497
Molecular FormulaC18H16FN5OS3
Molecular Weight433.56 g/mol
Exact Mass433.05
IUPAC Name5-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine
SMILESCCc1sc(-c2nnc(CSc3nnc(Nc4ccc(F)cc4)s3)o2)cc1C
InChIInChI=1S/C18H16FN5OS3/c1-3-13-10(2)8-14(27-13)16-22-21-15(25-16)9-26-18-24-23-17(28-18)20-12-6-4-11(19)5-7-12/h4-8H,3,9H2,1-2H3,(H,20,23)
InChIKeyVILZFRACLGMQFF-UHFFFAOYSA-N
XLogP5.70
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine (CID 24519497) is 5-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine is CCc1sc(-c2nnc(CSc3nnc(Nc4ccc(F)cc4)s3)o2)cc1C.
What is the InChIKey of 5-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is VILZFRACLGMQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5OS3/c1-3-13-10(2)8-14(27-13)16-22-21-15(25-16)9-26-18-24-23-17(28-18)20-12-6-4-11(19)5-7-12/h4-8H,3,9H2,1-2H3,(H,20,23).
What are the key properties of 5-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine?
5-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 433.56 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 24519497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).