6-chloro-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole

C14H17ClN2S — CID 79528102

IUPAC6-chloro-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole
SMILESCCC1(c2nc3ccc(Cl)cc3s2)CCNCC1
InChIInChI=1S/C14H17ClN2S/c1-2-14(5-7-16-8-6-14)13-17-11-4-3-10(15)9-12(11)18-13/h3-4,9,16H,2,5-8H2,1H3
InChIKeyFHQIVBCDTSIMKX-UHFFFAOYSA-N
MW280.82 g/mol
LogP3.98
Rot. Bonds2

About 6-chloro-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole

6-chloro-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole (PubChem CID 79528102) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 6-chloro-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole
PubChem CID79528102
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name6-chloro-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole
SMILESCCC1(c2nc3ccc(Cl)cc3s2)CCNCC1
InChIInChI=1S/C14H17ClN2S/c1-2-14(5-7-16-8-6-14)13-17-11-4-3-10(15)9-12(11)18-13/h3-4,9,16H,2,5-8H2,1H3
InChIKeyFHQIVBCDTSIMKX-UHFFFAOYSA-N
XLogP3.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole (CID 79528102) is 6-chloro-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole is CCC1(c2nc3ccc(Cl)cc3s2)CCNCC1.
What is the InChIKey of 6-chloro-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole?
The InChIKey is FHQIVBCDTSIMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-2-14(5-7-16-8-6-14)13-17-11-4-3-10(15)9-12(11)18-13/h3-4,9,16H,2,5-8H2,1H3.
What are the key properties of 6-chloro-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole?
6-chloro-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole has a molecular weight of 280.82 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 79528102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).