methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate

C21H23N2O2S+ — CID 9337126

IUPACmethyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C21H22N2O2S/c1-25-21(24)17-6-4-5-15(13-17)14-23-11-9-16(10-12-23)20-22-18-7-2-3-8-19(18)26-20/h2-8,13,16H,9-12,14H2,1H3/p+1
InChIKeyDYQLXULFPMPQFU-UHFFFAOYSA-O
MW367.49 g/mol
LogP3.05
Rot. Bonds4

About methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate

methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate (PubChem CID 9337126) has the molecular formula C21H23N2O2S+ and a molecular weight of 367.49 g/mol. Its IUPAC name is methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate
PubChem CID9337126
Molecular FormulaC21H23N2O2S+
Molecular Weight367.49 g/mol
Exact Mass367.15
IUPAC Namemethyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C21H22N2O2S/c1-25-21(24)17-6-4-5-15(13-17)14-23-11-9-16(10-12-23)20-22-18-7-2-3-8-19(18)26-20/h2-8,13,16H,9-12,14H2,1H3/p+1
InChIKeyDYQLXULFPMPQFU-UHFFFAOYSA-O
XLogP3.05
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole
CID 9336654
methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9336688
N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 9337327
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide
CID 7435606
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9337588
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388227
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7435523
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,6-difluorophenyl)acetamide
CID 9438364
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 7435567
methyl 3-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]benzoate
CID 29133366
ethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8676891

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate (CID 9337126) is methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate is COC(=O)c1cccc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)c1.
What is the InChIKey of methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate?
The InChIKey is DYQLXULFPMPQFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N2O2S/c1-25-21(24)17-6-4-5-15(13-17)14-23-11-9-16(10-12-23)20-22-18-7-2-3-8-19(18)26-20/h2-8,13,16H,9-12,14H2,1H3/p+1.
What are the key properties of methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate?
methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate has a molecular weight of 367.49 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 9337126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).