N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine;hydrochloride

C22H28ClN3O3S — CID 22902356

IUPACN-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine;hydrochloride
SMILESCOc1cc(CCN(C)CCCOc2nsc(-c3ccccc3)n2)cc(OC)c1.Cl
InChIInChI=1S/C22H27N3O3S.ClH/c1-25(12-10-17-14-19(26-2)16-20(15-17)27-3)11-7-13-28-22-23-21(29-24-22)18-8-5-4-6-9-18;/h4-6,8-9,14-16H,7,10-13H2,1-3H3;1H
InChIKeyUZHPSOAOIXNNAX-UHFFFAOYSA-N
MW450.00 g/mol
LogP4.59
Rot. Bonds11

About N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine;hydrochloride

N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine;hydrochloride (PubChem CID 22902356) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine;hydrochloride
PubChem CID22902356
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC NameN-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine;hydrochloride
SMILESCOc1cc(CCN(C)CCCOc2nsc(-c3ccccc3)n2)cc(OC)c1.Cl
InChIInChI=1S/C22H27N3O3S.ClH/c1-25(12-10-17-14-19(26-2)16-20(15-17)27-3)11-7-13-28-22-23-21(29-24-22)18-8-5-4-6-9-18;/h4-6,8-9,14-16H,7,10-13H2,1-3H3;1H
InChIKeyUZHPSOAOIXNNAX-UHFFFAOYSA-N
XLogP4.59
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine;hydrochloride?
The IUPAC name of N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine;hydrochloride (CID 22902356) is N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine;hydrochloride.
What is the SMILES notation for N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine;hydrochloride?
The canonical SMILES for N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine;hydrochloride is COc1cc(CCN(C)CCCOc2nsc(-c3ccccc3)n2)cc(OC)c1.Cl.
What is the InChIKey of N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine;hydrochloride?
The InChIKey is UZHPSOAOIXNNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S.ClH/c1-25(12-10-17-14-19(26-2)16-20(15-17)27-3)11-7-13-28-22-23-21(29-24-22)18-8-5-4-6-9-18;/h4-6,8-9,14-16H,7,10-13H2,1-3H3;1H.
What are the key properties of N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine;hydrochloride?
N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine;hydrochloride has a molecular weight of 450.00 g/mol, XLogP of 4.59, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 22902356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).