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

C13H16FN3O3S — CID 946571

IUPAC(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine
SMILESCC(C)[C@H](N)c1nnc(S(=O)(=O)Cc2ccccc2F)o1
InChIInChI=1S/C13H16FN3O3S/c1-8(2)11(15)12-16-17-13(20-12)21(18,19)7-9-5-3-4-6-10(9)14/h3-6,8,11H,7,15H2,1-2H3/t11-/m0/s1
InChIKeyVFAMGOFGXODKHR-NSHDSACASA-N
MW313.35 g/mol
LogP1.84
Rot. Bonds5

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

(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine (PubChem CID 946571) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is (1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine
PubChem CID946571
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine
SMILESCC(C)[C@H](N)c1nnc(S(=O)(=O)Cc2ccccc2F)o1
InChIInChI=1S/C13H16FN3O3S/c1-8(2)11(15)12-16-17-13(20-12)21(18,19)7-9-5-3-4-6-10(9)14/h3-6,8,11H,7,15H2,1-2H3/t11-/m0/s1
InChIKeyVFAMGOFGXODKHR-NSHDSACASA-N
XLogP1.84
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-Trifluoromethyl-benzylsulfanyl)-[1,3,4]oxadiazol-2-ylmethyl]-methanesulfonamide
CID 1438572
(S)-1-(5-((3-fluorobenzyl)sulfonyl)-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine hydrochloride
CID 6603229
(S)-1-(5-((4-fluorobenzyl)sulfonyl)-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine hydrochloride
CID 6603233
(S,E)-1-(5-(cinnamylthio)-1,3,4-oxadiazol-2-yl)-2-methylpropan-1-amine hydrochloride
CID 9551860
(1S,2R)-1-(5-((3-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)-2-methylbutan-1-amine hydrochloride
CID 6602708
(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine
CID 663206
(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine
CID 933242
(1S)-2-methyl-1-{5-[(4-methylbenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}propan-1-amine
CID 933925
(1S)-1-{5-[(4-fluorobenzyl)sulfonyl]-1,3,4-oxadiazol-2-yl}-3-methylbutan-1-amine
CID 947275
(S)-1-(5-(benzylsulfonyl)-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 1942062
(1S)-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 1947485
(S)-1-(5-(ethylsulfonyl)-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 2040060

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine?
The IUPAC name of (1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine (CID 946571) is (1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine.
What is the SMILES notation for (1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine?
The canonical SMILES for (1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine is CC(C)[C@H](N)c1nnc(S(=O)(=O)Cc2ccccc2F)o1.
What is the InChIKey of (1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine?
The InChIKey is VFAMGOFGXODKHR-NSHDSACASA-N. The full InChI is InChI=1S/C13H16FN3O3S/c1-8(2)11(15)12-16-17-13(20-12)21(18,19)7-9-5-3-4-6-10(9)14/h3-6,8,11H,7,15H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine?
(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine has a molecular weight of 313.35 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 946571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).