N-ethyl-2-[5-methoxy-2-methyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-methylethanamine

C22H27N3O2S — CID 71290607

IUPACN-ethyl-2-[5-methoxy-2-methyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-methylethanamine
SMILESCCN(C)CCc1cc(OC)c(Oc2nc(-c3ccc(C)cc3)ns2)cc1C
InChIInChI=1S/C22H27N3O2S/c1-6-25(4)12-11-18-14-19(26-5)20(13-16(18)3)27-22-23-21(24-28-22)17-9-7-15(2)8-10-17/h7-10,13-14H,6,11-12H2,1-5H3
InChIKeyUFFTXNJBEHANBL-UHFFFAOYSA-N
MW397.54 g/mol
LogP5.12
Rot. Bonds8

About N-ethyl-2-[5-methoxy-2-methyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-methylethanamine

N-ethyl-2-[5-methoxy-2-methyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-methylethanamine (PubChem CID 71290607) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-ethyl-2-[5-methoxy-2-methyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-methylethanamine.

Molecular Properties

Compound NameN-ethyl-2-[5-methoxy-2-methyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-methylethanamine
PubChem CID71290607
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-ethyl-2-[5-methoxy-2-methyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-methylethanamine
SMILESCCN(C)CCc1cc(OC)c(Oc2nc(-c3ccc(C)cc3)ns2)cc1C
InChIInChI=1S/C22H27N3O2S/c1-6-25(4)12-11-18-14-19(26-5)20(13-16(18)3)27-22-23-21(24-28-22)17-9-7-15(2)8-10-17/h7-10,13-14H,6,11-12H2,1-5H3
InChIKeyUFFTXNJBEHANBL-UHFFFAOYSA-N
XLogP5.12
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[5-methoxy-2-methyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-methylethanamine?
The IUPAC name of N-ethyl-2-[5-methoxy-2-methyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-methylethanamine (CID 71290607) is N-ethyl-2-[5-methoxy-2-methyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-methylethanamine.
What is the SMILES notation for N-ethyl-2-[5-methoxy-2-methyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-methylethanamine?
The canonical SMILES for N-ethyl-2-[5-methoxy-2-methyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-methylethanamine is CCN(C)CCc1cc(OC)c(Oc2nc(-c3ccc(C)cc3)ns2)cc1C.
What is the InChIKey of N-ethyl-2-[5-methoxy-2-methyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-methylethanamine?
The InChIKey is UFFTXNJBEHANBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-6-25(4)12-11-18-14-19(26-5)20(13-16(18)3)27-22-23-21(24-28-22)17-9-7-15(2)8-10-17/h7-10,13-14H,6,11-12H2,1-5H3.
What are the key properties of N-ethyl-2-[5-methoxy-2-methyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-methylethanamine?
N-ethyl-2-[5-methoxy-2-methyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-methylethanamine has a molecular weight of 397.54 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[5-methoxy-2-methyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-methylethanamine is sourced from PubChem (CID 71290607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).