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

C14H19ClFN3O3S — CID 663815

IUPAC(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydron;chloride
SMILESCC(C)C[C@H](N)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1.[Cl-].[H+]
InChIInChI=1S/C14H18FN3O3S.ClH/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;1H/t12-;/m0./s1
InChIKeyRZMOMMCYDXYKQK-YDALLXLXSA-N
MW363.84 g/mol
LogP-0.65
Rot. Bonds6

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

(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydron;chloride (PubChem CID 663815) has the molecular formula C14H19ClFN3O3S and a molecular weight of 363.84 g/mol. Its IUPAC name is (1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydron;chloride.

Molecular Properties

Compound Name(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydron;chloride
PubChem CID663815
Molecular FormulaC14H19ClFN3O3S
Molecular Weight363.84 g/mol
Exact Mass363.08
IUPAC Name(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydron;chloride
SMILESCC(C)C[C@H](N)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1.[Cl-].[H+]
InChIInChI=1S/C14H18FN3O3S.ClH/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;1H/t12-;/m0./s1
InChIKeyRZMOMMCYDXYKQK-YDALLXLXSA-N
XLogP-0.65
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 663816
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
[(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride
CID 44665974
N-[(2R)-1-amino-4-methylpentan-2-yl]-1-(3-fluorophenyl)methanesulfonamide
CID 100648391
N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]furan-2-carboxamide
CID 9190869
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
N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]ethanesulfonamide
CID 9190819
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-phenylethanamine
CID 3739605

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydron;chloride?
The IUPAC name of (1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydron;chloride (CID 663815) is (1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydron;chloride.
What is the SMILES notation for (1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydron;chloride?
The canonical SMILES for (1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydron;chloride is CC(C)C[C@H](N)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1.[Cl-].[H+].
What is the InChIKey of (1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydron;chloride?
The InChIKey is RZMOMMCYDXYKQK-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18FN3O3S.ClH/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;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydron;chloride?
(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydron;chloride has a molecular weight of 363.84 g/mol, XLogP of -0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydron;chloride is sourced from PubChem (CID 663815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).