5-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-4-ol

C18H17ClN2O2S — CID 67275589

IUPAC5-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1c(N2CCC(Oc3ccc(Cl)cc3)CC2)ccc2scnc12
InChIInChI=1S/C18H17ClN2O2S/c19-12-1-3-13(4-2-12)23-14-7-9-21(10-8-14)15-5-6-16-17(18(15)22)20-11-24-16/h1-6,11,14,22H,7-10H2
InChIKeyRMYCIJUTXQIHLQ-UHFFFAOYSA-N
MW360.87 g/mol
LogP4.70
Rot. Bonds3

About 5-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-4-ol

5-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-4-ol (PubChem CID 67275589) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is 5-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name5-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-4-ol
PubChem CID67275589
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC Name5-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1c(N2CCC(Oc3ccc(Cl)cc3)CC2)ccc2scnc12
InChIInChI=1S/C18H17ClN2O2S/c19-12-1-3-13(4-2-12)23-14-7-9-21(10-8-14)15-5-6-16-17(18(15)22)20-11-24-16/h1-6,11,14,22H,7-10H2
InChIKeyRMYCIJUTXQIHLQ-UHFFFAOYSA-N
XLogP4.70
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-4-ol?
The IUPAC name of 5-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-4-ol (CID 67275589) is 5-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-4-ol.
What is the SMILES notation for 5-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-4-ol?
The canonical SMILES for 5-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-4-ol is Oc1c(N2CCC(Oc3ccc(Cl)cc3)CC2)ccc2scnc12.
What is the InChIKey of 5-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-4-ol?
The InChIKey is RMYCIJUTXQIHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c19-12-1-3-13(4-2-12)23-14-7-9-21(10-8-14)15-5-6-16-17(18(15)22)20-11-24-16/h1-6,11,14,22H,7-10H2.
What are the key properties of 5-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-4-ol?
5-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-4-ol has a molecular weight of 360.87 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-4-ol is sourced from PubChem (CID 67275589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).