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

C26H26N2O3S — CID 11155062

IUPAC1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-phenylpiperidin-4-ol
SMILESOC1(c2ccccc2)CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C26H26N2O3S/c29-26(20-6-2-1-3-7-20)14-16-28(17-15-26)18-19-30-21-10-12-22(13-11-21)31-25-27-23-8-4-5-9-24(23)32-25/h1-13,29H,14-19H2
InChIKeySUNOKJAPKRXALX-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.45
Rot. Bonds7

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

1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-phenylpiperidin-4-ol (PubChem CID 11155062) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-phenylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-phenylpiperidin-4-ol
PubChem CID11155062
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-phenylpiperidin-4-ol
SMILESOC1(c2ccccc2)CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C26H26N2O3S/c29-26(20-6-2-1-3-7-20)14-16-28(17-15-26)18-19-30-21-10-12-22(13-11-21)31-25-27-23-8-4-5-9-24(23)32-25/h1-13,29H,14-19H2
InChIKeySUNOKJAPKRXALX-UHFFFAOYSA-N
XLogP5.45
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.45
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-phenylpiperidin-4-ol?
The IUPAC name of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-phenylpiperidin-4-ol (CID 11155062) is 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-phenylpiperidin-4-ol.
What is the SMILES notation for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-phenylpiperidin-4-ol?
The canonical SMILES for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-phenylpiperidin-4-ol is OC1(c2ccccc2)CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-phenylpiperidin-4-ol?
The InChIKey is SUNOKJAPKRXALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c29-26(20-6-2-1-3-7-20)14-16-28(17-15-26)18-19-30-21-10-12-22(13-11-21)31-25-27-23-8-4-5-9-24(23)32-25/h1-13,29H,14-19H2.
What are the key properties of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-phenylpiperidin-4-ol?
1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-phenylpiperidin-4-ol has a molecular weight of 446.57 g/mol, XLogP of 5.45, 7 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-phenylpiperidin-4-ol is sourced from PubChem (CID 11155062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).