[4-(1,2-benzothiazol-3-yl)piperidin-1-yl] benzoate

C19H18N2O2S — CID 13324096

IUPAC[4-(1,2-benzothiazol-3-yl)piperidin-1-yl] benzoate
SMILESO=C(ON1CCC(c2nsc3ccccc23)CC1)c1ccccc1
InChIInChI=1S/C19H18N2O2S/c22-19(15-6-2-1-3-7-15)23-21-12-10-14(11-13-21)18-16-8-4-5-9-17(16)24-20-18/h1-9,14H,10-13H2
InChIKeyUSAFPLPLXSDVAQ-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.25
Rot. Bonds3

About [4-(1,2-benzothiazol-3-yl)piperidin-1-yl] benzoate

[4-(1,2-benzothiazol-3-yl)piperidin-1-yl] benzoate (PubChem CID 13324096) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is [4-(1,2-benzothiazol-3-yl)piperidin-1-yl] benzoate.

Molecular Properties

Compound Name[4-(1,2-benzothiazol-3-yl)piperidin-1-yl] benzoate
PubChem CID13324096
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name[4-(1,2-benzothiazol-3-yl)piperidin-1-yl] benzoate
SMILESO=C(ON1CCC(c2nsc3ccccc23)CC1)c1ccccc1
InChIInChI=1S/C19H18N2O2S/c22-19(15-6-2-1-3-7-15)23-21-12-10-14(11-13-21)18-16-8-4-5-9-17(16)24-20-18/h1-9,14H,10-13H2
InChIKeyUSAFPLPLXSDVAQ-UHFFFAOYSA-N
XLogP4.25
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,2-benzoxazol-3-yl)piperidin-1-yl] benzoate
CID 13078339
[4-(2-hydroxyethyl)piperidin-1-yl] benzoate
CID 126581762
3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzothiazole
CID 70353407
(1,1-dioxo-1,4-thiazinan-4-yl) benzoate
CID 12708317
1,4-dioxa-8-azaspiro[4.5]decan-8-yl benzoate
CID 126455167
3-(8-methyl-1-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole
CID 141004307
(3,3-dimethoxypyrrolidin-1-yl) benzoate
CID 163774543
(4-ethenyl-4-hydroxypiperidin-1-yl) benzoate
CID 163590605
3-[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,2-benzothiazole
CID 46225583
[4-(benzylsulfamoyl)piperidin-1-yl] benzoate
CID 147007138
(2R)-1-(1,2-benzothiazol-3-yl)piperidine-2-carboxylic acid
CID 97169146
3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-methoxy-1,2-benzoxazole
CID 118451745

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzothiazol-3-yl)piperidin-1-yl] benzoate?
The IUPAC name of [4-(1,2-benzothiazol-3-yl)piperidin-1-yl] benzoate (CID 13324096) is [4-(1,2-benzothiazol-3-yl)piperidin-1-yl] benzoate.
What is the SMILES notation for [4-(1,2-benzothiazol-3-yl)piperidin-1-yl] benzoate?
The canonical SMILES for [4-(1,2-benzothiazol-3-yl)piperidin-1-yl] benzoate is O=C(ON1CCC(c2nsc3ccccc23)CC1)c1ccccc1.
What is the InChIKey of [4-(1,2-benzothiazol-3-yl)piperidin-1-yl] benzoate?
The InChIKey is USAFPLPLXSDVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c22-19(15-6-2-1-3-7-15)23-21-12-10-14(11-13-21)18-16-8-4-5-9-17(16)24-20-18/h1-9,14H,10-13H2.
What are the key properties of [4-(1,2-benzothiazol-3-yl)piperidin-1-yl] benzoate?
[4-(1,2-benzothiazol-3-yl)piperidin-1-yl] benzoate has a molecular weight of 338.43 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzothiazol-3-yl)piperidin-1-yl] benzoate is sourced from PubChem (CID 13324096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).