methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate

C22H24N3O3S+ — CID 9389168

IUPACmethyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C[NH+]1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H23N3O3S/c1-28-22(27)16-8-2-3-9-17(16)23-20(26)14-25-12-6-7-15(13-25)21-24-18-10-4-5-11-19(18)29-21/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,23,26)/p+1/t15-/m0/s1
InChIKeyQFNXZPZQMUGPQA-HNNXBMFYSA-O
MW410.52 g/mol
LogP2.48
Rot. Bonds5

About methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate

methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate (PubChem CID 9389168) has the molecular formula C22H24N3O3S+ and a molecular weight of 410.52 g/mol. Its IUPAC name is methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
PubChem CID9389168
Molecular FormulaC22H24N3O3S+
Molecular Weight410.52 g/mol
Exact Mass410.15
IUPAC Namemethyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C[NH+]1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H23N3O3S/c1-28-22(27)16-8-2-3-9-17(16)23-20(26)14-25-12-6-7-15(13-25)21-24-18-10-4-5-11-19(18)29-21/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,23,26)/p+1/t15-/m0/s1
InChIKeyQFNXZPZQMUGPQA-HNNXBMFYSA-O
XLogP2.48
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

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-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9388192
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-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9389566
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9388570
ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9033747
ethyl 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9033755
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 8680323
methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 9388182
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9388771
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8680105

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate (CID 9389168) is methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C[NH+]1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate?
The InChIKey is QFNXZPZQMUGPQA-HNNXBMFYSA-O. The full InChI is InChI=1S/C22H23N3O3S/c1-28-22(27)16-8-2-3-9-17(16)23-20(26)14-25-12-6-7-15(13-25)21-24-18-10-4-5-11-19(18)29-21/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,23,26)/p+1/t15-/m0/s1.
What are the key properties of methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate has a molecular weight of 410.52 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 9389168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).