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

C22H27N3O3S — CID 10364418

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine
SMILESCOc1ccc(CCN(C)CCCOc2nsc(-c3ccccc3)n2)cc1OC
InChIInChI=1S/C22H27N3O3S/c1-25(14-12-17-10-11-19(26-2)20(16-17)27-3)13-7-15-28-22-23-21(29-24-22)18-8-5-4-6-9-18/h4-6,8-11,16H,7,12-15H2,1-3H3
InChIKeyRHJGWXNLFGHPHA-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.17
Rot. Bonds11

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine (PubChem CID 10364418) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine
PubChem CID10364418
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine
SMILESCOc1ccc(CCN(C)CCCOc2nsc(-c3ccccc3)n2)cc1OC
InChIInChI=1S/C22H27N3O3S/c1-25(14-12-17-10-11-19(26-2)20(16-17)27-3)13-7-15-28-22-23-21(29-24-22)18-8-5-4-6-9-18/h4-6,8-11,16H,7,12-15H2,1-3H3
InChIKeyRHJGWXNLFGHPHA-UHFFFAOYSA-N
XLogP4.17
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.17
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-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine (CID 10364418) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine is COc1ccc(CCN(C)CCCOc2nsc(-c3ccccc3)n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine?
The InChIKey is RHJGWXNLFGHPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-25(14-12-17-10-11-19(26-2)20(16-17)27-3)13-7-15-28-22-23-21(29-24-22)18-8-5-4-6-9-18/h4-6,8-11,16H,7,12-15H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine has a molecular weight of 413.54 g/mol, XLogP of 4.17, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine is sourced from PubChem (CID 10364418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).