1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine

C14H16FN3OS — CID 79845770

IUPAC1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
SMILESNC1(Cc2nc(CSc3cccc(F)c3)no2)CCC1
InChIInChI=1S/C14H16FN3OS/c15-10-3-1-4-11(7-10)20-9-12-17-13(19-18-12)8-14(16)5-2-6-14/h1,3-4,7H,2,5-6,8-9,16H2
InChIKeyUSMGQAIXIHTEAD-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.92
Rot. Bonds5

About 1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine

1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine (PubChem CID 79845770) has the molecular formula C14H16FN3OS and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
PubChem CID79845770
Molecular FormulaC14H16FN3OS
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC Name1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
SMILESNC1(Cc2nc(CSc3cccc(F)c3)no2)CCC1
InChIInChI=1S/C14H16FN3OS/c15-10-3-1-4-11(7-10)20-9-12-17-13(19-18-12)8-14(16)5-2-6-14/h1,3-4,7H,2,5-6,8-9,16H2
InChIKeyUSMGQAIXIHTEAD-UHFFFAOYSA-N
XLogP2.92
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 66069584
N-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 66068042
N-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 66069962
2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525636
3-[(3-fluorophenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 66069785
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106525633
1-[[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79846485
1-cyclopropyl-2-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 66070680
1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 64671450
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 66067659
1-[[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64671485
N-cyclopropyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66070877

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine?
The IUPAC name of 1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine (CID 79845770) is 1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine?
The canonical SMILES for 1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine is NC1(Cc2nc(CSc3cccc(F)c3)no2)CCC1.
What is the InChIKey of 1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine?
The InChIKey is USMGQAIXIHTEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS/c15-10-3-1-4-11(7-10)20-9-12-17-13(19-18-12)8-14(16)5-2-6-14/h1,3-4,7H,2,5-6,8-9,16H2.
What are the key properties of 1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine?
1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine has a molecular weight of 293.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine is sourced from PubChem (CID 79845770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).