3-(4-chloropiperidin-1-yl)-2,1-benzothiazole

C12H13ClN2S — CID 66356181

IUPAC3-(4-chloropiperidin-1-yl)-2,1-benzothiazole
SMILESClC1CCN(c2snc3ccccc23)CC1
InChIInChI=1S/C12H13ClN2S/c13-9-5-7-15(8-6-9)12-10-3-1-2-4-11(10)14-16-12/h1-4,9H,5-8H2
InChIKeyBYNWKYHMQRKMMP-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.50
Rot. Bonds1

About 3-(4-chloropiperidin-1-yl)-2,1-benzothiazole

3-(4-chloropiperidin-1-yl)-2,1-benzothiazole (PubChem CID 66356181) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 3-(4-chloropiperidin-1-yl)-2,1-benzothiazole.

Molecular Properties

Compound Name3-(4-chloropiperidin-1-yl)-2,1-benzothiazole
PubChem CID66356181
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name3-(4-chloropiperidin-1-yl)-2,1-benzothiazole
SMILESClC1CCN(c2snc3ccccc23)CC1
InChIInChI=1S/C12H13ClN2S/c13-9-5-7-15(8-6-9)12-10-3-1-2-4-11(10)14-16-12/h1-4,9H,5-8H2
InChIKeyBYNWKYHMQRKMMP-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropiperidin-1-yl)-2,1-benzothiazole?
The IUPAC name of 3-(4-chloropiperidin-1-yl)-2,1-benzothiazole (CID 66356181) is 3-(4-chloropiperidin-1-yl)-2,1-benzothiazole.
What is the SMILES notation for 3-(4-chloropiperidin-1-yl)-2,1-benzothiazole?
The canonical SMILES for 3-(4-chloropiperidin-1-yl)-2,1-benzothiazole is ClC1CCN(c2snc3ccccc23)CC1.
What is the InChIKey of 3-(4-chloropiperidin-1-yl)-2,1-benzothiazole?
The InChIKey is BYNWKYHMQRKMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c13-9-5-7-15(8-6-9)12-10-3-1-2-4-11(10)14-16-12/h1-4,9H,5-8H2.
What are the key properties of 3-(4-chloropiperidin-1-yl)-2,1-benzothiazole?
3-(4-chloropiperidin-1-yl)-2,1-benzothiazole has a molecular weight of 252.77 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropiperidin-1-yl)-2,1-benzothiazole is sourced from PubChem (CID 66356181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).