N-[2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]ethyl]-N-ethylpropan-1-amine

C24H31N3OS — CID 71290651

IUPACN-[2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]ethyl]-N-ethylpropan-1-amine
SMILESCCCN(CC)CCc1cc(C)c(Oc2nc(-c3ccc(C)cc3)ns2)cc1C
InChIInChI=1S/C24H31N3OS/c1-6-13-27(7-2)14-12-21-15-19(5)22(16-18(21)4)28-24-25-23(26-29-24)20-10-8-17(3)9-11-20/h8-11,15-16H,6-7,12-14H2,1-5H3
InChIKeyGGIRYAPQEOQFRO-UHFFFAOYSA-N
MW409.60 g/mol
LogP6.20
Rot. Bonds9

About N-[2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]ethyl]-N-ethylpropan-1-amine

N-[2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]ethyl]-N-ethylpropan-1-amine (PubChem CID 71290651) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is N-[2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]ethyl]-N-ethylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]ethyl]-N-ethylpropan-1-amine
PubChem CID71290651
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC NameN-[2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]ethyl]-N-ethylpropan-1-amine
SMILESCCCN(CC)CCc1cc(C)c(Oc2nc(-c3ccc(C)cc3)ns2)cc1C
InChIInChI=1S/C24H31N3OS/c1-6-13-27(7-2)14-12-21-15-19(5)22(16-18(21)4)28-24-25-23(26-29-24)20-10-8-17(3)9-11-20/h8-11,15-16H,6-7,12-14H2,1-5H3
InChIKeyGGIRYAPQEOQFRO-UHFFFAOYSA-N
XLogP6.20
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]ethyl]-N-ethylpropan-1-amine?
The IUPAC name of N-[2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]ethyl]-N-ethylpropan-1-amine (CID 71290651) is N-[2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]ethyl]-N-ethylpropan-1-amine.
What is the SMILES notation for N-[2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]ethyl]-N-ethylpropan-1-amine?
The canonical SMILES for N-[2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]ethyl]-N-ethylpropan-1-amine is CCCN(CC)CCc1cc(C)c(Oc2nc(-c3ccc(C)cc3)ns2)cc1C.
What is the InChIKey of N-[2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]ethyl]-N-ethylpropan-1-amine?
The InChIKey is GGIRYAPQEOQFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-6-13-27(7-2)14-12-21-15-19(5)22(16-18(21)4)28-24-25-23(26-29-24)20-10-8-17(3)9-11-20/h8-11,15-16H,6-7,12-14H2,1-5H3.
What are the key properties of N-[2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]ethyl]-N-ethylpropan-1-amine?
N-[2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]ethyl]-N-ethylpropan-1-amine has a molecular weight of 409.60 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,5-dimethyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]ethyl]-N-ethylpropan-1-amine is sourced from PubChem (CID 71290651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).