5-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine

C14H18FN3OS — CID 3744589

IUPAC5-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine
SMILESNCCCCCc1nnc(SCc2ccc(F)cc2)o1
InChIInChI=1S/C14H18FN3OS/c15-12-7-5-11(6-8-12)10-20-14-18-17-13(19-14)4-2-1-3-9-16/h5-8H,1-4,9-10,16H2
InChIKeyQJMPTUNWLPKBDC-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.17
Rot. Bonds8

About 5-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine

5-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine (PubChem CID 3744589) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 5-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine
PubChem CID3744589
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name5-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine
SMILESNCCCCCc1nnc(SCc2ccc(F)cc2)o1
InChIInChI=1S/C14H18FN3OS/c15-12-7-5-11(6-8-12)10-20-14-18-17-13(19-14)4-2-1-3-9-16/h5-8H,1-4,9-10,16H2
InChIKeyQJMPTUNWLPKBDC-UHFFFAOYSA-N
XLogP3.17
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine?
The IUPAC name of 5-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine (CID 3744589) is 5-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine.
What is the SMILES notation for 5-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine?
The canonical SMILES for 5-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine is NCCCCCc1nnc(SCc2ccc(F)cc2)o1.
What is the InChIKey of 5-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine?
The InChIKey is QJMPTUNWLPKBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c15-12-7-5-11(6-8-12)10-20-14-18-17-13(19-14)4-2-1-3-9-16/h5-8H,1-4,9-10,16H2.
What are the key properties of 5-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine?
5-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine has a molecular weight of 295.38 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine is sourced from PubChem (CID 3744589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).