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

C14H19ClFN3OS — CID 6602708

IUPAC(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1nnc(SCc2cccc(F)c2)o1.Cl
InChIInChI=1S/C14H18FN3OS.ClH/c1-3-9(2)12(16)13-17-18-14(19-13)20-8-10-5-4-6-11(15)7-10;/h4-7,9,12H,3,8,16H2,1-2H3;1H/t9?,12-;/m0./s1
InChIKeyDUQHFQIKYFIHLU-RLOOEAFISA-N
MW331.84 g/mol
LogP3.97
Rot. Bonds6

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

(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine;hydrochloride (PubChem CID 6602708) has the molecular formula C14H19ClFN3OS and a molecular weight of 331.84 g/mol. Its IUPAC name is (1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine;hydrochloride
PubChem CID6602708
Molecular FormulaC14H19ClFN3OS
Molecular Weight331.84 g/mol
Exact Mass331.09
IUPAC Name(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1nnc(SCc2cccc(F)c2)o1.Cl
InChIInChI=1S/C14H18FN3OS.ClH/c1-3-9(2)12(16)13-17-18-14(19-13)20-8-10-5-4-6-11(15)7-10;/h4-7,9,12H,3,8,16H2,1-2H3;1H/t9?,12-;/m0./s1
InChIKeyDUQHFQIKYFIHLU-RLOOEAFISA-N
XLogP3.97
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine;hydrochloride (CID 6602708) is (1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine;hydrochloride is CCC(C)[C@H](N)c1nnc(SCc2cccc(F)c2)o1.Cl.
What is the InChIKey of (1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine;hydrochloride?
The InChIKey is DUQHFQIKYFIHLU-RLOOEAFISA-N. The full InChI is InChI=1S/C14H18FN3OS.ClH/c1-3-9(2)12(16)13-17-18-14(19-13)20-8-10-5-4-6-11(15)7-10;/h4-7,9,12H,3,8,16H2,1-2H3;1H/t9?,12-;/m0./s1.
What are the key properties of (1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine;hydrochloride?
(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine;hydrochloride has a molecular weight of 331.84 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 6602708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).