1-(1,3-benzothiazol-2-yl)-4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol

C20H17ClN2OS — CID 69318824

IUPAC1-(1,3-benzothiazol-2-yl)-4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol
SMILESOC1(C#Cc2cccc(Cl)c2)CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H17ClN2OS/c21-16-5-3-4-15(14-16)8-9-20(24)10-12-23(13-11-20)19-22-17-6-1-2-7-18(17)25-19/h1-7,14,24H,10-13H2
InChIKeyNXAFKWZYFOCBCQ-UHFFFAOYSA-N
MW368.89 g/mol
LogP4.33
Rot. Bonds1

About 1-(1,3-benzothiazol-2-yl)-4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol

1-(1,3-benzothiazol-2-yl)-4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol (PubChem CID 69318824) has the molecular formula C20H17ClN2OS and a molecular weight of 368.89 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol
PubChem CID69318824
Molecular FormulaC20H17ClN2OS
Molecular Weight368.89 g/mol
Exact Mass368.08
IUPAC Name1-(1,3-benzothiazol-2-yl)-4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol
SMILESOC1(C#Cc2cccc(Cl)c2)CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H17ClN2OS/c21-16-5-3-4-15(14-16)8-9-20(24)10-12-23(13-11-20)19-22-17-6-1-2-7-18(17)25-19/h1-7,14,24H,10-13H2
InChIKeyNXAFKWZYFOCBCQ-UHFFFAOYSA-N
XLogP4.33
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol (CID 69318824) is 1-(1,3-benzothiazol-2-yl)-4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol is OC1(C#Cc2cccc(Cl)c2)CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol?
The InChIKey is NXAFKWZYFOCBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2OS/c21-16-5-3-4-15(14-16)8-9-20(24)10-12-23(13-11-20)19-22-17-6-1-2-7-18(17)25-19/h1-7,14,24H,10-13H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol?
1-(1,3-benzothiazol-2-yl)-4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol has a molecular weight of 368.89 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol is sourced from PubChem (CID 69318824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).