5-[2-(3-benzylazetidin-3-yl)ethyl]-4-methyl-1,3-thiazole

C16H20N2S — CID 79452431

IUPAC5-[2-(3-benzylazetidin-3-yl)ethyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCC1(Cc2ccccc2)CNC1
InChIInChI=1S/C16H20N2S/c1-13-15(19-12-18-13)7-8-16(10-17-11-16)9-14-5-3-2-4-6-14/h2-6,12,17H,7-11H2,1H3
InChIKeyIXFMUEHSVZESIU-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.22
Rot. Bonds5

About 5-[2-(3-benzylazetidin-3-yl)ethyl]-4-methyl-1,3-thiazole

5-[2-(3-benzylazetidin-3-yl)ethyl]-4-methyl-1,3-thiazole (PubChem CID 79452431) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 5-[2-(3-benzylazetidin-3-yl)ethyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(3-benzylazetidin-3-yl)ethyl]-4-methyl-1,3-thiazole
PubChem CID79452431
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name5-[2-(3-benzylazetidin-3-yl)ethyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCC1(Cc2ccccc2)CNC1
InChIInChI=1S/C16H20N2S/c1-13-15(19-12-18-13)7-8-16(10-17-11-16)9-14-5-3-2-4-6-14/h2-6,12,17H,7-11H2,1H3
InChIKeyIXFMUEHSVZESIU-UHFFFAOYSA-N
XLogP3.22
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-benzylazetidin-3-yl)ethyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[2-(3-benzylazetidin-3-yl)ethyl]-4-methyl-1,3-thiazole (CID 79452431) is 5-[2-(3-benzylazetidin-3-yl)ethyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[2-(3-benzylazetidin-3-yl)ethyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[2-(3-benzylazetidin-3-yl)ethyl]-4-methyl-1,3-thiazole is Cc1ncsc1CCC1(Cc2ccccc2)CNC1.
What is the InChIKey of 5-[2-(3-benzylazetidin-3-yl)ethyl]-4-methyl-1,3-thiazole?
The InChIKey is IXFMUEHSVZESIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-13-15(19-12-18-13)7-8-16(10-17-11-16)9-14-5-3-2-4-6-14/h2-6,12,17H,7-11H2,1H3.
What are the key properties of 5-[2-(3-benzylazetidin-3-yl)ethyl]-4-methyl-1,3-thiazole?
5-[2-(3-benzylazetidin-3-yl)ethyl]-4-methyl-1,3-thiazole has a molecular weight of 272.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-benzylazetidin-3-yl)ethyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 79452431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).