2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide

C17H23N4O2S+ — CID 9388192

IUPAC2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
SMILESCCNC(=O)NC(=O)C[NH+]1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C17H22N4O2S/c1-2-18-17(23)20-15(22)11-21-9-5-6-12(10-21)16-19-13-7-3-4-8-14(13)24-16/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H2,18,20,22,23)/p+1/t12-/m0/s1
InChIKeyQJSISXKTKJLNAN-LBPRGKRZSA-O
MW347.46 g/mol
LogP0.90
Rot. Bonds4

About 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide (PubChem CID 9388192) has the molecular formula C17H23N4O2S+ and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
PubChem CID9388192
Molecular FormulaC17H23N4O2S+
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
SMILESCCNC(=O)NC(=O)C[NH+]1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C17H22N4O2S/c1-2-18-17(23)20-15(22)11-21-9-5-6-12(10-21)16-19-13-7-3-4-8-14(13)24-16/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H2,18,20,22,23)/p+1/t12-/m0/s1
InChIKeyQJSISXKTKJLNAN-LBPRGKRZSA-O
XLogP0.90
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide
CID 8679886
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9388570
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8680105
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 8680323
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9389566
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9389151
N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 9388726
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9388771
methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9389168
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9388195
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 8651455
methyl (2S)-4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]thiomorpholine-2-carboxylate
CID 8653063

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide?
The IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide (CID 9388192) is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide?
The canonical SMILES for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide is CCNC(=O)NC(=O)C[NH+]1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide?
The InChIKey is QJSISXKTKJLNAN-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H22N4O2S/c1-2-18-17(23)20-15(22)11-21-9-5-6-12(10-21)16-19-13-7-3-4-8-14(13)24-16/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H2,18,20,22,23)/p+1/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide?
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide has a molecular weight of 347.46 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide is sourced from PubChem (CID 9388192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).