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

C26H26N2O2S — CID 11258965

IUPAC1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-4-phenylpiperidin-4-ol
SMILESOC1(c2ccccc2)CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C26H26N2O2S/c29-26(21-6-2-1-3-7-21)15-18-28(19-16-26)17-14-20-10-12-22(13-11-20)30-25-27-23-8-4-5-9-24(23)31-25/h1-13,29H,14-19H2
InChIKeyFDTVVMYDEDPLPY-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.61
Rot. Bonds6

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

1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-4-phenylpiperidin-4-ol (PubChem CID 11258965) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-4-phenylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-4-phenylpiperidin-4-ol
PubChem CID11258965
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-4-phenylpiperidin-4-ol
SMILESOC1(c2ccccc2)CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C26H26N2O2S/c29-26(21-6-2-1-3-7-21)15-18-28(19-16-26)17-14-20-10-12-22(13-11-20)30-25-27-23-8-4-5-9-24(23)31-25/h1-13,29H,14-19H2
InChIKeyFDTVVMYDEDPLPY-UHFFFAOYSA-N
XLogP5.61
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-4-phenylpiperidin-4-ol?
The IUPAC name of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-4-phenylpiperidin-4-ol (CID 11258965) is 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-4-phenylpiperidin-4-ol.
What is the SMILES notation for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-4-phenylpiperidin-4-ol?
The canonical SMILES for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-4-phenylpiperidin-4-ol is OC1(c2ccccc2)CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-4-phenylpiperidin-4-ol?
The InChIKey is FDTVVMYDEDPLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c29-26(21-6-2-1-3-7-21)15-18-28(19-16-26)17-14-20-10-12-22(13-11-20)30-25-27-23-8-4-5-9-24(23)31-25/h1-13,29H,14-19H2.
What are the key properties of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-4-phenylpiperidin-4-ol?
1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-4-phenylpiperidin-4-ol has a molecular weight of 430.57 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-4-phenylpiperidin-4-ol is sourced from PubChem (CID 11258965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).