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

C12H14FN3OS — CID 9170759

IUPAC3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(SCc2ccc(F)cc2)o1
InChIInChI=1S/C12H14FN3OS/c13-10-5-3-9(4-6-10)8-18-12-16-15-11(17-12)2-1-7-14/h3-6H,1-2,7-8,14H2
InChIKeyPLOZEAGDZOMDRO-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.39
Rot. Bonds6

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

3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 9170759) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID9170759
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(SCc2ccc(F)cc2)o1
InChIInChI=1S/C12H14FN3OS/c13-10-5-3-9(4-6-10)8-18-12-16-15-11(17-12)2-1-7-14/h3-6H,1-2,7-8,14H2
InChIKeyPLOZEAGDZOMDRO-UHFFFAOYSA-N
XLogP2.39
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 9170743
[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102629781
4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride
CID 44660989
2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
[5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102629854
2-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 862325
2-[(4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215197
[4-[[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005470
2-(2-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 859809
2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole
CID 71406063
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581
4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butan-1-amine;hydrochloride
CID 163331262

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 9170759) is 3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine is NCCCc1nnc(SCc2ccc(F)cc2)o1.
What is the InChIKey of 3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is PLOZEAGDZOMDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c13-10-5-3-9(4-6-10)8-18-12-16-15-11(17-12)2-1-7-14/h3-6H,1-2,7-8,14H2.
What are the key properties of 3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 267.33 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 9170759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).