5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole chloride

C14H18Cl2N2OS — CID 26930

IUPAC5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole chloride
SMILESClc1ccc2oc(SCC[NH+]3CCCCC3)nc2c1.[Cl-]
InChIInChI=1S/C14H17ClN2OS.ClH/c15-11-4-5-13-12(10-11)16-14(18-13)19-9-8-17-6-2-1-3-7-17;/h4-5,10H,1-3,6-9H2;1H
InChIKeyHECCYONFFOJMBB-UHFFFAOYSA-N
MW333.28 g/mol
LogP-0.35
Rot. Bonds4

About 5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole chloride

5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole chloride (PubChem CID 26930) has the molecular formula C14H18Cl2N2OS and a molecular weight of 333.28 g/mol. Its IUPAC name is 5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole chloride.

Molecular Properties

Compound Name5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole chloride
PubChem CID26930
Molecular FormulaC14H18Cl2N2OS
Molecular Weight333.28 g/mol
Exact Mass332.05
IUPAC Name5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole chloride
SMILESClc1ccc2oc(SCC[NH+]3CCCCC3)nc2c1.[Cl-]
InChIInChI=1S/C14H17ClN2OS.ClH/c15-11-4-5-13-12(10-11)16-14(18-13)19-9-8-17-6-2-1-3-7-17;/h4-5,10H,1-3,6-9H2;1H
InChIKeyHECCYONFFOJMBB-UHFFFAOYSA-N
XLogP-0.35
TPSA30.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole
CID 155519913
5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole
CID 155545584
4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
CID 155536521
3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide
CID 155522538
5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole
CID 47105865
[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol
CID 111975888
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 112779921
5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole
CID 2408981
5-chloro-2-propan-2-ylsulfanyl-1,3-benzoxazole
CID 11310720
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 23768615
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole
CID 2493472
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 23854033

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole chloride?
The IUPAC name of 5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole chloride (CID 26930) is 5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole chloride.
What is the SMILES notation for 5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole chloride?
The canonical SMILES for 5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole chloride is Clc1ccc2oc(SCC[NH+]3CCCCC3)nc2c1.[Cl-].
What is the InChIKey of 5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole chloride?
The InChIKey is HECCYONFFOJMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS.ClH/c15-11-4-5-13-12(10-11)16-14(18-13)19-9-8-17-6-2-1-3-7-17;/h4-5,10H,1-3,6-9H2;1H.
What are the key properties of 5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole chloride?
5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole chloride has a molecular weight of 333.28 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole chloride is sourced from PubChem (CID 26930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).