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

C15H20FN3OS — CID 66052049

IUPAC5-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylpentan-1-amine
SMILESCC(CCN)CCc1nc(CSc2ccccc2F)no1
InChIInChI=1S/C15H20FN3OS/c1-11(8-9-17)6-7-15-18-14(19-20-15)10-21-13-5-3-2-4-12(13)16/h2-5,11H,6-10,17H2,1H3
InChIKeyWBITVTLZVZQYIP-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.42
Rot. Bonds8

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

5-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylpentan-1-amine (PubChem CID 66052049) has the molecular formula C15H20FN3OS and a molecular weight of 309.41 g/mol. Its IUPAC name is 5-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylpentan-1-amine.

Molecular Properties

Compound Name5-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylpentan-1-amine
PubChem CID66052049
Molecular FormulaC15H20FN3OS
Molecular Weight309.41 g/mol
Exact Mass309.13
IUPAC Name5-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylpentan-1-amine
SMILESCC(CCN)CCc1nc(CSc2ccccc2F)no1
InChIInChI=1S/C15H20FN3OS/c1-11(8-9-17)6-7-15-18-14(19-20-15)10-21-13-5-3-2-4-12(13)16/h2-5,11H,6-10,17H2,1H3
InChIKeyWBITVTLZVZQYIP-UHFFFAOYSA-N
XLogP3.42
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylpentan-1-amine?
The IUPAC name of 5-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylpentan-1-amine (CID 66052049) is 5-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylpentan-1-amine.
What is the SMILES notation for 5-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylpentan-1-amine?
The canonical SMILES for 5-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylpentan-1-amine is CC(CCN)CCc1nc(CSc2ccccc2F)no1.
What is the InChIKey of 5-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylpentan-1-amine?
The InChIKey is WBITVTLZVZQYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3OS/c1-11(8-9-17)6-7-15-18-14(19-20-15)10-21-13-5-3-2-4-12(13)16/h2-5,11H,6-10,17H2,1H3.
What are the key properties of 5-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylpentan-1-amine?
5-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylpentan-1-amine has a molecular weight of 309.41 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylpentan-1-amine is sourced from PubChem (CID 66052049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).