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

C13H17ClFN3OS — CID 6457449

IUPAC1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride
SMILESCC(C)C(N)c1nnc(SCc2cccc(F)c2)o1.Cl
InChIInChI=1S/C13H16FN3OS.ClH/c1-8(2)11(15)12-16-17-13(18-12)19-7-9-4-3-5-10(14)6-9;/h3-6,8,11H,7,15H2,1-2H3;1H
InChIKeyAOCVERIVVNGJKR-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.58
Rot. Bonds5

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

1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride (PubChem CID 6457449) has the molecular formula C13H17ClFN3OS and a molecular weight of 317.82 g/mol. Its IUPAC name is 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride
PubChem CID6457449
Molecular FormulaC13H17ClFN3OS
Molecular Weight317.82 g/mol
Exact Mass317.08
IUPAC Name1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride
SMILESCC(C)C(N)c1nnc(SCc2cccc(F)c2)o1.Cl
InChIInChI=1S/C13H16FN3OS.ClH/c1-8(2)11(15)12-16-17-13(18-12)19-7-9-4-3-5-10(14)6-9;/h3-6,8,11H,7,15H2,1-2H3;1H
InChIKeyAOCVERIVVNGJKR-UHFFFAOYSA-N
XLogP3.58
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride with MolForge

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Related Compounds

1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 3739605
(1R,2S)-1-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 41201772
(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 7976807
(1S,2S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 9079118
2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111
2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride
CID 16957780
tert-butyl N-[(1S,2R)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 7481341
(1S)-2-methyl-1-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)propan-1-amine
CID 9170516
2-(4-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 78762558
(1R)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 42587067
2-methyl-1-[5-(3-phenylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 3696515
2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 933237

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride (CID 6457449) is 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride is CC(C)C(N)c1nnc(SCc2cccc(F)c2)o1.Cl.
What is the InChIKey of 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride?
The InChIKey is AOCVERIVVNGJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS.ClH/c1-8(2)11(15)12-16-17-13(18-12)19-7-9-4-3-5-10(14)6-9;/h3-6,8,11H,7,15H2,1-2H3;1H.
What are the key properties of 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride?
1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride has a molecular weight of 317.82 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 6457449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).