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

C14H18FN3O3S — CID 3328203

IUPAC1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1
InChIInChI=1S/C14H18FN3O3S/c1-3-9(2)12(16)13-17-18-14(21-13)22(19,20)8-10-5-4-6-11(15)7-10/h4-7,9,12H,3,8,16H2,1-2H3
InChIKeyJXDULSIBIHWCEW-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.23
Rot. Bonds6

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

1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine (PubChem CID 3328203) has the molecular formula C14H18FN3O3S and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
PubChem CID3328203
Molecular FormulaC14H18FN3O3S
Molecular Weight327.38 g/mol
Exact Mass327.11
IUPAC Name1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1
InChIInChI=1S/C14H18FN3O3S/c1-3-9(2)12(16)13-17-18-14(21-13)22(19,20)8-10-5-4-6-11(15)7-10/h4-7,9,12H,3,8,16H2,1-2H3
InChIKeyJXDULSIBIHWCEW-UHFFFAOYSA-N
XLogP2.23
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
1-(5-Ethylsulfanyl-[1,3,4]oxadiazol-2-YL)-2-phenyl-ethylamine hydrochloride
CID 9549629
(S)-1-(5-Ethylsulfanyl-[1,3,4]oxadiazol-2-yl)-2-phenyl-ethylamine
CID 9551674
(S)-1-(5-Isopropylsulfanyl-[1,3,4]oxadiazol-2-yl)-2-phenyl-ethylamine
CID 9551758
(S,E)-1-(5-(cinnamylthio)-1,3,4-oxadiazol-2-yl)-2-methylpropan-1-amine hydrochloride
CID 9551860
(S)-1-(5-((2-methylallyl)thio)-1,3,4-oxadiazol-2-yl)-2-phenylethanamine hydrochloride
CID 16682398
(1S,2R)-1-(5-((3-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)-2-methylbutan-1-amine hydrochloride
CID 6602708
(S)-1-(5-((2-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)-2-phenylethanamine hydrochloride
CID 6603220
(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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine?
The IUPAC name of 1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine (CID 3328203) is 1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine.
What is the SMILES notation for 1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine?
The canonical SMILES for 1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine is CCC(C)C(N)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1.
What is the InChIKey of 1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine?
The InChIKey is JXDULSIBIHWCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3S/c1-3-9(2)12(16)13-17-18-14(21-13)22(19,20)8-10-5-4-6-11(15)7-10/h4-7,9,12H,3,8,16H2,1-2H3.
What are the key properties of 1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine?
1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine has a molecular weight of 327.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 3328203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).