methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate

C19H21N2O3S+ — CID 9388182

IUPACmethyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C[NH+]2CCC[C@@H](c3nc4ccccc4s3)C2)o1
InChIInChI=1S/C19H20N2O3S/c1-23-19(22)16-9-8-14(24-16)12-21-10-4-5-13(11-21)18-20-15-6-2-3-7-17(15)25-18/h2-3,6-9,13H,4-5,10-12H2,1H3/p+1/t13-/m1/s1
InChIKeyIHIKBSAJRDWDCJ-CYBMUJFWSA-O
MW357.45 g/mol
LogP2.64
Rot. Bonds4

About methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate (PubChem CID 9388182) has the molecular formula C19H21N2O3S+ and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate
PubChem CID9388182
Molecular FormulaC19H21N2O3S+
Molecular Weight357.45 g/mol
Exact Mass357.13
IUPAC Namemethyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C[NH+]2CCC[C@@H](c3nc4ccccc4s3)C2)o1
InChIInChI=1S/C19H20N2O3S/c1-23-19(22)16-9-8-14(24-16)12-21-10-4-5-13(11-21)18-20-15-6-2-3-7-17(15)25-18/h2-3,6-9,13H,4-5,10-12H2,1H3/p+1/t13-/m1/s1
InChIKeyIHIKBSAJRDWDCJ-CYBMUJFWSA-O
XLogP2.64
TPSA56.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388176
methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9389168
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388227
methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9336688
2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388391
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-(furan-2-ylmethyl)acetamide
CID 9388771
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]methyl]-5-phenyl-1,3-oxazole
CID 9388353
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9389151
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9388570

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate (CID 9388182) is methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(C[NH+]2CCC[C@@H](c3nc4ccccc4s3)C2)o1.
What is the InChIKey of methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate?
The InChIKey is IHIKBSAJRDWDCJ-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H20N2O3S/c1-23-19(22)16-9-8-14(24-16)12-21-10-4-5-13(11-21)18-20-15-6-2-3-7-17(15)25-18/h2-3,6-9,13H,4-5,10-12H2,1H3/p+1/t13-/m1/s1.
What are the key properties of methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 9388182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).