2-[4-[[3-(5-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine

C20H23ClN4OS — CID 71290763

IUPAC2-[4-[[3-(5-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine
SMILESCCN(C)CCc1cc(C)c(Oc2nc(-c3cncc(Cl)c3)ns2)cc1C
InChIInChI=1S/C20H23ClN4OS/c1-5-25(4)7-6-15-8-14(3)18(9-13(15)2)26-20-23-19(24-27-20)16-10-17(21)12-22-11-16/h8-12H,5-7H2,1-4H3
InChIKeyYQENMVDMYFBKPO-UHFFFAOYSA-N
MW402.95 g/mol
LogP5.16
Rot. Bonds7

About 2-[4-[[3-(5-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine

2-[4-[[3-(5-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine (PubChem CID 71290763) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is 2-[4-[[3-(5-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[[3-(5-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine
PubChem CID71290763
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC Name2-[4-[[3-(5-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine
SMILESCCN(C)CCc1cc(C)c(Oc2nc(-c3cncc(Cl)c3)ns2)cc1C
InChIInChI=1S/C20H23ClN4OS/c1-5-25(4)7-6-15-8-14(3)18(9-13(15)2)26-20-23-19(24-27-20)16-10-17(21)12-22-11-16/h8-12H,5-7H2,1-4H3
InChIKeyYQENMVDMYFBKPO-UHFFFAOYSA-N
XLogP5.16
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(5-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?
The IUPAC name of 2-[4-[[3-(5-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine (CID 71290763) is 2-[4-[[3-(5-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine.
What is the SMILES notation for 2-[4-[[3-(5-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?
The canonical SMILES for 2-[4-[[3-(5-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine is CCN(C)CCc1cc(C)c(Oc2nc(-c3cncc(Cl)c3)ns2)cc1C.
What is the InChIKey of 2-[4-[[3-(5-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?
The InChIKey is YQENMVDMYFBKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4OS/c1-5-25(4)7-6-15-8-14(3)18(9-13(15)2)26-20-23-19(24-27-20)16-10-17(21)12-22-11-16/h8-12H,5-7H2,1-4H3.
What are the key properties of 2-[4-[[3-(5-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?
2-[4-[[3-(5-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine has a molecular weight of 402.95 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(5-chloro-3-pyridinyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine is sourced from PubChem (CID 71290763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).