methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate

C19H26N3O3S+ — CID 9135960

IUPACmethyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)C[NH+]1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H25N3O3S/c1-25-18(24)10-6-11-20-17(23)13-22-12-5-4-8-15(22)19-21-14-7-2-3-9-16(14)26-19/h2-3,7,9,15H,4-6,8,10-13H2,1H3,(H,20,23)/p+1/t15-/m0/s1
InChIKeyCBIAWNBLPXZAMD-HNNXBMFYSA-O
MW376.50 g/mol
LogP1.48
Rot. Bonds7

About methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate

methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate (PubChem CID 9135960) has the molecular formula C19H26N3O3S+ and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate
PubChem CID9135960
Molecular FormulaC19H26N3O3S+
Molecular Weight376.50 g/mol
Exact Mass376.17
IUPAC Namemethyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)C[NH+]1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H25N3O3S/c1-25-18(24)10-6-11-20-17(23)13-22-12-5-4-8-15(22)19-21-14-7-2-3-9-16(14)26-19/h2-3,7,9,15H,4-6,8,10-13H2,1H3,(H,20,23)/p+1/t15-/m0/s1
InChIKeyCBIAWNBLPXZAMD-HNNXBMFYSA-O
XLogP1.48
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate with MolForge

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Related Compounds

2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 9136034
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)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 9033642
methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9135184
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenylacetamide
CID 9134917
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 9135161
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 9134996
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
CID 9135029
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9135203
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9135149
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9033137
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9033000

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate (CID 9135960) is methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)C[NH+]1CCCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate?
The InChIKey is CBIAWNBLPXZAMD-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H25N3O3S/c1-25-18(24)10-6-11-20-17(23)13-22-12-5-4-8-15(22)19-21-14-7-2-3-9-16(14)26-19/h2-3,7,9,15H,4-6,8,10-13H2,1H3,(H,20,23)/p+1/t15-/m0/s1.
What are the key properties of methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate?
methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate has a molecular weight of 376.50 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 9135960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).