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

C14H18FN3O3S — CID 663816

IUPAC1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1
InChIInChI=1S/C14H18FN3O3S/c1-9(2)6-12(16)13-17-18-14(21-13)22(19,20)8-10-4-3-5-11(15)7-10/h3-5,7,9,12H,6,8,16H2,1-2H3
InChIKeySIOHYIWEEKQNQO-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.23
Rot. Bonds6

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

1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine (PubChem CID 663816) 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]-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
PubChem CID663816
Molecular FormulaC14H18FN3O3S
Molecular Weight327.38 g/mol
Exact Mass327.11
IUPAC Name1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1
InChIInChI=1S/C14H18FN3O3S/c1-9(2)6-12(16)13-17-18-14(21-13)22(19,20)8-10-4-3-5-11(15)7-10/h3-5,7,9,12H,6,8,16H2,1-2H3
InChIKeySIOHYIWEEKQNQO-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

(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydron;chloride
CID 663815
tert-butyl N-[(1S,2R)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 2027582
[(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride
CID 44664430
N-[(2R)-1-amino-4-methylpentan-2-yl]-1-(3-fluorophenyl)methanesulfonamide
CID 100648391
[(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride
CID 44665974
3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81190113
(1R)-1-(3-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199148
(1S)-1-(3-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171218667
1-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine
CID 63676371
1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride
CID 6457449
1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 3739605
tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate
CID 51436273

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine?
The IUPAC name of 1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine (CID 663816) is 1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine?
The canonical SMILES for 1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine is CC(C)CC(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]-3-methylbutan-1-amine?
The InChIKey is SIOHYIWEEKQNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3S/c1-9(2)6-12(16)13-17-18-14(21-13)22(19,20)8-10-4-3-5-11(15)7-10/h3-5,7,9,12H,6,8,16H2,1-2H3.
What are the key properties of 1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine?
1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-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]-3-methylbutan-1-amine is sourced from PubChem (CID 663816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).