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

C26H25ClN2O3S — CID 11397488

IUPAC1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-chlorophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C26H25ClN2O3S/c27-20-7-5-19(6-8-20)26(30)13-15-29(16-14-26)17-18-31-21-9-11-22(12-10-21)32-25-28-23-3-1-2-4-24(23)33-25/h1-12,30H,13-18H2
InChIKeyFQIDMNGIAGRBQM-UHFFFAOYSA-N
MW481.02 g/mol
LogP6.10
Rot. Bonds7

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

1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-chlorophenyl)piperidin-4-ol (PubChem CID 11397488) has the molecular formula C26H25ClN2O3S and a molecular weight of 481.02 g/mol. Its IUPAC name is 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-chlorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-chlorophenyl)piperidin-4-ol
PubChem CID11397488
Molecular FormulaC26H25ClN2O3S
Molecular Weight481.02 g/mol
Exact Mass480.13
IUPAC Name1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-chlorophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C26H25ClN2O3S/c27-20-7-5-19(6-8-20)26(30)13-15-29(16-14-26)17-18-31-21-9-11-22(12-10-21)32-25-28-23-3-1-2-4-24(23)33-25/h1-12,30H,13-18H2
InChIKeyFQIDMNGIAGRBQM-UHFFFAOYSA-N
XLogP6.10
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 56.10
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-(4-chlorophenyl)piperidin-4-ol?
The IUPAC name of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-chlorophenyl)piperidin-4-ol (CID 11397488) is 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-chlorophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-chlorophenyl)piperidin-4-ol?
The canonical SMILES for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-chlorophenyl)piperidin-4-ol is OC1(c2ccc(Cl)cc2)CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-chlorophenyl)piperidin-4-ol?
The InChIKey is FQIDMNGIAGRBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3S/c27-20-7-5-19(6-8-20)26(30)13-15-29(16-14-26)17-18-31-21-9-11-22(12-10-21)32-25-28-23-3-1-2-4-24(23)33-25/h1-12,30H,13-18H2.
What are the key properties of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-chlorophenyl)piperidin-4-ol?
1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-chlorophenyl)piperidin-4-ol has a molecular weight of 481.02 g/mol, XLogP of 6.10, 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-(4-chlorophenyl)piperidin-4-ol is sourced from PubChem (CID 11397488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).