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

C14H18FN3OS — CID 7976807

IUPAC(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
SMILESCC[C@H](C)[C@H](N)c1nnc(SCc2ccc(F)cc2)o1
InChIInChI=1S/C14H18FN3OS/c1-3-9(2)12(16)13-17-18-14(19-13)20-8-10-4-6-11(15)7-5-10/h4-7,9,12H,3,8,16H2,1-2H3/t9-,12-/m0/s1
InChIKeyBSBSHLNOMCAHCK-CABZTGNLSA-N
MW295.38 g/mol
LogP3.55
Rot. Bonds6

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

(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine (PubChem CID 7976807) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is (1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
PubChem CID7976807
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
SMILESCC[C@H](C)[C@H](N)c1nnc(SCc2ccc(F)cc2)o1
InChIInChI=1S/C14H18FN3OS/c1-3-9(2)12(16)13-17-18-14(19-13)20-8-10-4-6-11(15)7-5-10/h4-7,9,12H,3,8,16H2,1-2H3/t9-,12-/m0/s1
InChIKeyBSBSHLNOMCAHCK-CABZTGNLSA-N
XLogP3.55
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine?
The IUPAC name of (1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine (CID 7976807) is (1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine.
What is the SMILES notation for (1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine?
The canonical SMILES for (1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine is CC[C@H](C)[C@H](N)c1nnc(SCc2ccc(F)cc2)o1.
What is the InChIKey of (1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine?
The InChIKey is BSBSHLNOMCAHCK-CABZTGNLSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-3-9(2)12(16)13-17-18-14(19-13)20-8-10-4-6-11(15)7-5-10/h4-7,9,12H,3,8,16H2,1-2H3/t9-,12-/m0/s1.
What are the key properties of (1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine?
(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine has a molecular weight of 295.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 7976807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).