1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-benzylpiperidin-4-ol

C27H28N2O3S — CID 11178670

IUPAC1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-benzylpiperidin-4-ol
SMILESOC1(Cc2ccccc2)CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C27H28N2O3S/c30-27(20-21-6-2-1-3-7-21)14-16-29(17-15-27)18-19-31-22-10-12-23(13-11-22)32-26-28-24-8-4-5-9-25(24)33-26/h1-13,30H,14-20H2
InChIKeyXHHKCYXHMVGTHH-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.54
Rot. Bonds8

About 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-benzylpiperidin-4-ol

1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-benzylpiperidin-4-ol (PubChem CID 11178670) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-benzylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-benzylpiperidin-4-ol
PubChem CID11178670
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-benzylpiperidin-4-ol
SMILESOC1(Cc2ccccc2)CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C27H28N2O3S/c30-27(20-21-6-2-1-3-7-21)14-16-29(17-15-27)18-19-31-22-10-12-23(13-11-22)32-26-28-24-8-4-5-9-25(24)33-26/h1-13,30H,14-20H2
InChIKeyXHHKCYXHMVGTHH-UHFFFAOYSA-N
XLogP5.54
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-benzylpiperidin-4-ol?
The IUPAC name of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-benzylpiperidin-4-ol (CID 11178670) is 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-benzylpiperidin-4-ol.
What is the SMILES notation for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-benzylpiperidin-4-ol?
The canonical SMILES for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-benzylpiperidin-4-ol is OC1(Cc2ccccc2)CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-benzylpiperidin-4-ol?
The InChIKey is XHHKCYXHMVGTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c30-27(20-21-6-2-1-3-7-21)14-16-29(17-15-27)18-19-31-22-10-12-23(13-11-22)32-26-28-24-8-4-5-9-25(24)33-26/h1-13,30H,14-20H2.
What are the key properties of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-benzylpiperidin-4-ol?
1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-benzylpiperidin-4-ol has a molecular weight of 460.60 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-benzylpiperidin-4-ol is sourced from PubChem (CID 11178670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).