3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-[4-(2-oxa-7-thia-5-azabicyclo[4.1.0]heptan-5-yl)but-1-ynyl]phenyl]propan-1-amine

C26H32N2O3S — CID 24947946

IUPAC3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-[4-(2-oxa-7-thia-5-azabicyclo[4.1.0]heptan-5-yl)but-1-ynyl]phenyl]propan-1-amine
SMILESCOc1ccc(OC(CCN(C)C)c2ccc(C#CCCN3CCOC4SC43)cc2)cc1
InChIInChI=1S/C26H32N2O3S/c1-27(2)17-15-24(31-23-13-11-22(29-3)12-14-23)21-9-7-20(8-10-21)6-4-5-16-28-18-19-30-26-25(28)32-26/h7-14,24-26H,5,15-19H2,1-3H3
InChIKeyOVOKJHWWBYRPMQ-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.24
Rot. Bonds9

About 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-[4-(2-oxa-7-thia-5-azabicyclo[4.1.0]heptan-5-yl)but-1-ynyl]phenyl]propan-1-amine

3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-[4-(2-oxa-7-thia-5-azabicyclo[4.1.0]heptan-5-yl)but-1-ynyl]phenyl]propan-1-amine (PubChem CID 24947946) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-[4-(2-oxa-7-thia-5-azabicyclo[4.1.0]heptan-5-yl)but-1-ynyl]phenyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-[4-(2-oxa-7-thia-5-azabicyclo[4.1.0]heptan-5-yl)but-1-ynyl]phenyl]propan-1-amine
PubChem CID24947946
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-[4-(2-oxa-7-thia-5-azabicyclo[4.1.0]heptan-5-yl)but-1-ynyl]phenyl]propan-1-amine
SMILESCOc1ccc(OC(CCN(C)C)c2ccc(C#CCCN3CCOC4SC43)cc2)cc1
InChIInChI=1S/C26H32N2O3S/c1-27(2)17-15-24(31-23-13-11-22(29-3)12-14-23)21-9-7-20(8-10-21)6-4-5-16-28-18-19-30-26-25(28)32-26/h7-14,24-26H,5,15-19H2,1-3H3
InChIKeyOVOKJHWWBYRPMQ-UHFFFAOYSA-N
XLogP4.24
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-[4-(2-oxa-7-thia-5-azabicyclo[4.1.0]heptan-5-yl)but-1-ynyl]phenyl]propan-1-amine?
The IUPAC name of 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-[4-(2-oxa-7-thia-5-azabicyclo[4.1.0]heptan-5-yl)but-1-ynyl]phenyl]propan-1-amine (CID 24947946) is 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-[4-(2-oxa-7-thia-5-azabicyclo[4.1.0]heptan-5-yl)but-1-ynyl]phenyl]propan-1-amine.
What is the SMILES notation for 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-[4-(2-oxa-7-thia-5-azabicyclo[4.1.0]heptan-5-yl)but-1-ynyl]phenyl]propan-1-amine?
The canonical SMILES for 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-[4-(2-oxa-7-thia-5-azabicyclo[4.1.0]heptan-5-yl)but-1-ynyl]phenyl]propan-1-amine is COc1ccc(OC(CCN(C)C)c2ccc(C#CCCN3CCOC4SC43)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-[4-(2-oxa-7-thia-5-azabicyclo[4.1.0]heptan-5-yl)but-1-ynyl]phenyl]propan-1-amine?
The InChIKey is OVOKJHWWBYRPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-27(2)17-15-24(31-23-13-11-22(29-3)12-14-23)21-9-7-20(8-10-21)6-4-5-16-28-18-19-30-26-25(28)32-26/h7-14,24-26H,5,15-19H2,1-3H3.
What are the key properties of 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-[4-(2-oxa-7-thia-5-azabicyclo[4.1.0]heptan-5-yl)but-1-ynyl]phenyl]propan-1-amine?
3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-[4-(2-oxa-7-thia-5-azabicyclo[4.1.0]heptan-5-yl)but-1-ynyl]phenyl]propan-1-amine has a molecular weight of 452.62 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-[4-(2-oxa-7-thia-5-azabicyclo[4.1.0]heptan-5-yl)but-1-ynyl]phenyl]propan-1-amine is sourced from PubChem (CID 24947946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).