2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole

C16H18N3S2+ — CID 9360695

IUPAC2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole
SMILESc1ccc2sc([C@@H]3CCCC[NH+]3Cc3cscn3)nc2c1
InChIInChI=1S/C16H17N3S2/c1-2-7-15-13(5-1)18-16(21-15)14-6-3-4-8-19(14)9-12-10-20-11-17-12/h1-2,5,7,10-11,14H,3-4,6,8-9H2/p+1/t14-/m0/s1
InChIKeyXIWNUHQNTPHGGK-AWEZNQCLSA-O
MW316.47 g/mol
LogP3.06
Rot. Bonds3

About 2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole

2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole (PubChem CID 9360695) has the molecular formula C16H18N3S2+ and a molecular weight of 316.47 g/mol. Its IUPAC name is 2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole
PubChem CID9360695
Molecular FormulaC16H18N3S2+
Molecular Weight316.47 g/mol
Exact Mass316.09
IUPAC Name2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole
SMILESc1ccc2sc([C@@H]3CCCC[NH+]3Cc3cscn3)nc2c1
InChIInChI=1S/C16H17N3S2/c1-2-7-15-13(5-1)18-16(21-15)14-6-3-4-8-19(14)9-12-10-20-11-17-12/h1-2,5,7,10-11,14H,3-4,6,8-9H2/p+1/t14-/m0/s1
InChIKeyXIWNUHQNTPHGGK-AWEZNQCLSA-O
XLogP3.06
TPSA30.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole
CID 9134855
4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile
CID 9134848
3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate
CID 9135721
2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
CID 9135892
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenylacetamide
CID 9134917
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone
CID 9135312
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 9135403
2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one
CID 135751834
1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9330255
1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 9330710
2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 9136034
3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9330364

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole (CID 9360695) is 2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole is c1ccc2sc([C@@H]3CCCC[NH+]3Cc3cscn3)nc2c1.
What is the InChIKey of 2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole?
The InChIKey is XIWNUHQNTPHGGK-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H17N3S2/c1-2-7-15-13(5-1)18-16(21-15)14-6-3-4-8-19(14)9-12-10-20-11-17-12/h1-2,5,7,10-11,14H,3-4,6,8-9H2/p+1/t14-/m0/s1.
What are the key properties of 2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole?
2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole has a molecular weight of 316.47 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 9360695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).