2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole

C23H27N3O2S — CID 67511939

IUPAC2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
SMILESCN1CCC(OC(c2cccc(OC3CNC3)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H27N3O2S/c1-26-11-9-17(10-12-26)28-22(23-25-20-7-2-3-8-21(20)29-23)16-5-4-6-18(13-16)27-19-14-24-15-19/h2-8,13,17,19,22,24H,9-12,14-15H2,1H3
InChIKeyMAUFSPGPGCYGPD-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.85
Rot. Bonds6

About 2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole

2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole (PubChem CID 67511939) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
PubChem CID67511939
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
SMILESCN1CCC(OC(c2cccc(OC3CNC3)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H27N3O2S/c1-26-11-9-17(10-12-26)28-22(23-25-20-7-2-3-8-21(20)29-23)16-5-4-6-18(13-16)27-19-14-24-15-19/h2-8,13,17,19,22,24H,9-12,14-15H2,1H3
InChIKeyMAUFSPGPGCYGPD-UHFFFAOYSA-N
XLogP3.85
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole (CID 67511939) is 2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole is CN1CCC(OC(c2cccc(OC3CNC3)c2)c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
The InChIKey is MAUFSPGPGCYGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-26-11-9-17(10-12-26)28-22(23-25-20-7-2-3-8-21(20)29-23)16-5-4-6-18(13-16)27-19-14-24-15-19/h2-8,13,17,19,22,24H,9-12,14-15H2,1H3.
What are the key properties of 2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole has a molecular weight of 409.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole is sourced from PubChem (CID 67511939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).