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

C22H26FN3OS — CID 89426399

IUPAC2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)-N-methylethanamine
SMILESCc1ccc(-c2nsc(Oc3cc(C)c(CCN(C)CCF)cc3C)n2)cc1
InChIInChI=1S/C22H26FN3OS/c1-15-5-7-18(8-6-15)21-24-22(28-25-21)27-20-14-16(2)19(13-17(20)3)9-11-26(4)12-10-23/h5-8,13-14H,9-12H2,1-4H3
InChIKeyKVJBDANDBNAXAN-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.37
Rot. Bonds8

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

2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)-N-methylethanamine (PubChem CID 89426399) has the molecular formula C22H26FN3OS and a molecular weight of 399.54 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)-N-methylethanamine.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)-N-methylethanamine
PubChem CID89426399
Molecular FormulaC22H26FN3OS
Molecular Weight399.54 g/mol
Exact Mass399.18
IUPAC Name2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)-N-methylethanamine
SMILESCc1ccc(-c2nsc(Oc3cc(C)c(CCN(C)CCF)cc3C)n2)cc1
InChIInChI=1S/C22H26FN3OS/c1-15-5-7-18(8-6-15)21-24-22(28-25-21)27-20-14-16(2)19(13-17(20)3)9-11-26(4)12-10-23/h5-8,13-14H,9-12H2,1-4H3
InChIKeyKVJBDANDBNAXAN-UHFFFAOYSA-N
XLogP5.37
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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)-N-methylethanamine?
The IUPAC name of 2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)-N-methylethanamine (CID 89426399) is 2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)-N-methylethanamine.
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)-N-methylethanamine?
The canonical SMILES for 2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)-N-methylethanamine is Cc1ccc(-c2nsc(Oc3cc(C)c(CCN(C)CCF)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)-N-methylethanamine?
The InChIKey is KVJBDANDBNAXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3OS/c1-15-5-7-18(8-6-15)21-24-22(28-25-21)27-20-14-16(2)19(13-17(20)3)9-11-26(4)12-10-23/h5-8,13-14H,9-12H2,1-4H3.
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)-N-methylethanamine?
2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-fluoroethyl)-N-methylethanamine has a molecular weight of 399.54 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 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)-N-methylethanamine is sourced from PubChem (CID 89426399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).