2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)ethanamine

C21H24FN3OS — CID 89426400

IUPAC2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)ethanamine
SMILESCc1ccc(-c2nsc(Oc3cc(C)c(CCNCCF)cc3C)n2)cc1
InChIInChI=1S/C21H24FN3OS/c1-14-4-6-17(7-5-14)20-24-21(27-25-20)26-19-13-15(2)18(12-16(19)3)8-10-23-11-9-22/h4-7,12-13,23H,8-11H2,1-3H3
InChIKeyRLSDYEBRKRQAJI-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.02
Rot. Bonds8

About 2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)ethanamine

2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)ethanamine (PubChem CID 89426400) has the molecular formula C21H24FN3OS and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)ethanamine.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)ethanamine
PubChem CID89426400
Molecular FormulaC21H24FN3OS
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC Name2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)ethanamine
SMILESCc1ccc(-c2nsc(Oc3cc(C)c(CCNCCF)cc3C)n2)cc1
InChIInChI=1S/C21H24FN3OS/c1-14-4-6-17(7-5-14)20-24-21(27-25-20)26-19-13-15(2)18(12-16(19)3)8-10-23-11-9-22/h4-7,12-13,23H,8-11H2,1-3H3
InChIKeyRLSDYEBRKRQAJI-UHFFFAOYSA-N
XLogP5.02
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)ethanamine?
The IUPAC name of 2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)ethanamine (CID 89426400) is 2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)ethanamine.
What is the SMILES notation for 2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)ethanamine?
The canonical SMILES for 2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)ethanamine is Cc1ccc(-c2nsc(Oc3cc(C)c(CCNCCF)cc3C)n2)cc1.
What is the InChIKey of 2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)ethanamine?
The InChIKey is RLSDYEBRKRQAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OS/c1-14-4-6-17(7-5-14)20-24-21(27-25-20)26-19-13-15(2)18(12-16(19)3)8-10-23-11-9-22/h4-7,12-13,23H,8-11H2,1-3H3.
What are the key properties of 2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)ethanamine?
2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)ethanamine has a molecular weight of 385.51 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)ethanamine is sourced from PubChem (CID 89426400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).