4-chloro-2-piperidin-1-yl-1,3-benzothiazole

C12H13ClN2S — CID 3239283

IUPAC4-chloro-2-piperidin-1-yl-1,3-benzothiazole
SMILESClc1cccc2sc(N3CCCCC3)nc12
InChIInChI=1S/C12H13ClN2S/c13-9-5-4-6-10-11(9)14-12(16-10)15-7-2-1-3-8-15/h4-6H,1-3,7-8H2
InChIKeyGQCMPPLBHWCLSX-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.94
Rot. Bonds1

About 4-chloro-2-piperidin-1-yl-1,3-benzothiazole

4-chloro-2-piperidin-1-yl-1,3-benzothiazole (PubChem CID 3239283) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 4-chloro-2-piperidin-1-yl-1,3-benzothiazole.

Molecular Properties

Compound Name4-chloro-2-piperidin-1-yl-1,3-benzothiazole
PubChem CID3239283
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name4-chloro-2-piperidin-1-yl-1,3-benzothiazole
SMILESClc1cccc2sc(N3CCCCC3)nc12
InChIInChI=1S/C12H13ClN2S/c13-9-5-4-6-10-11(9)14-12(16-10)15-7-2-1-3-8-15/h4-6H,1-3,7-8H2
InChIKeyGQCMPPLBHWCLSX-UHFFFAOYSA-N
XLogP3.94
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-piperidin-1-yl-1,3-benzothiazole?
The IUPAC name of 4-chloro-2-piperidin-1-yl-1,3-benzothiazole (CID 3239283) is 4-chloro-2-piperidin-1-yl-1,3-benzothiazole.
What is the SMILES notation for 4-chloro-2-piperidin-1-yl-1,3-benzothiazole?
The canonical SMILES for 4-chloro-2-piperidin-1-yl-1,3-benzothiazole is Clc1cccc2sc(N3CCCCC3)nc12.
What is the InChIKey of 4-chloro-2-piperidin-1-yl-1,3-benzothiazole?
The InChIKey is GQCMPPLBHWCLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c13-9-5-4-6-10-11(9)14-12(16-10)15-7-2-1-3-8-15/h4-6H,1-3,7-8H2.
What are the key properties of 4-chloro-2-piperidin-1-yl-1,3-benzothiazole?
4-chloro-2-piperidin-1-yl-1,3-benzothiazole has a molecular weight of 252.77 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-piperidin-1-yl-1,3-benzothiazole is sourced from PubChem (CID 3239283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).