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

C14H16FN3OS2 — CID 83192305

IUPAC4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
SMILESCNC1CSCC1c1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C14H16FN3OS2/c1-16-12-7-20-6-11(12)14-17-13(18-19-14)8-21-10-4-2-9(15)3-5-10/h2-5,11-12,16H,6-8H2,1H3
InChIKeyAASMVNWRYIOIJP-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.92
Rot. Bonds5

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

4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine (PubChem CID 83192305) has the molecular formula C14H16FN3OS2 and a molecular weight of 325.43 g/mol. Its IUPAC name is 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine.

Molecular Properties

Compound Name4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
PubChem CID83192305
Molecular FormulaC14H16FN3OS2
Molecular Weight325.43 g/mol
Exact Mass325.07
IUPAC Name4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
SMILESCNC1CSCC1c1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C14H16FN3OS2/c1-16-12-7-20-6-11(12)14-17-13(18-19-14)8-21-10-4-2-9(15)3-5-10/h2-5,11-12,16H,6-8H2,1H3
InChIKeyAASMVNWRYIOIJP-UHFFFAOYSA-N
XLogP2.92
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine?
The IUPAC name of 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine (CID 83192305) is 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine.
What is the SMILES notation for 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine?
The canonical SMILES for 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine is CNC1CSCC1c1nc(CSc2ccc(F)cc2)no1.
What is the InChIKey of 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine?
The InChIKey is AASMVNWRYIOIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS2/c1-16-12-7-20-6-11(12)14-17-13(18-19-14)8-21-10-4-2-9(15)3-5-10/h2-5,11-12,16H,6-8H2,1H3.
What are the key properties of 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine?
4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine has a molecular weight of 325.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine is sourced from PubChem (CID 83192305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).