4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole

C13H15ClN2S — CID 84640324

IUPAC4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole
SMILESClc1cccc2sc(CC3CCCCN3)nc12
InChIInChI=1S/C13H15ClN2S/c14-10-5-3-6-11-13(10)16-12(17-11)8-9-4-1-2-7-15-9/h3,5-6,9,15H,1-2,4,7-8H2
InChIKeyNKKWZPUAOAKSAF-UHFFFAOYSA-N
MW266.80 g/mol
LogP3.63
Rot. Bonds2

About 4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole

4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole (PubChem CID 84640324) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole
PubChem CID84640324
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole
SMILESClc1cccc2sc(CC3CCCCN3)nc12
InChIInChI=1S/C13H15ClN2S/c14-10-5-3-6-11-13(10)16-12(17-11)8-9-4-1-2-7-15-9/h3,5-6,9,15H,1-2,4,7-8H2
InChIKeyNKKWZPUAOAKSAF-UHFFFAOYSA-N
XLogP3.63
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(piperidin-2-ylmethyl)-1,3-benzothiazole
CID 84645389
2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 61370741
2-[(2-bromo-6-chlorophenyl)methyl]piperidine
CID 117466290
2-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]piperidine
CID 117445162
4-chloro-1-methyl-2-(pyrrolidin-2-ylmethyl)benzimidazole
CID 84633647
2-chloro-6-(pyrrolidin-2-ylmethyl)aniline
CID 105464674
2-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
CID 114489582
2,6-dichloro-N-(piperidin-2-ylmethyl)aniline
CID 106634051
2-(piperidin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 115041792
2,8-dichloro-3-(piperidin-2-ylmethyl)quinazolin-4-one
CID 117264638
5-cyclopropyl-2-(piperidin-2-ylmethyl)-1,3-thiazole
CID 115033672
1,8-dichloro-3-(piperidin-2-ylmethyl)imidazo[1,5-a]pyridine
CID 117254735

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole (CID 84640324) is 4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole is Clc1cccc2sc(CC3CCCCN3)nc12.
What is the InChIKey of 4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole?
The InChIKey is NKKWZPUAOAKSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c14-10-5-3-6-11-13(10)16-12(17-11)8-9-4-1-2-7-15-9/h3,5-6,9,15H,1-2,4,7-8H2.
What are the key properties of 4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole?
4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole has a molecular weight of 266.80 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 84640324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).