methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate

C20H23N2O3S+ — CID 9336688

IUPACmethyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)oc1C
InChIInChI=1S/C20H22N2O3S/c1-13-16(20(23)24-2)11-15(25-13)12-22-9-7-14(8-10-22)19-21-17-5-3-4-6-18(17)26-19/h3-6,11,14H,7-10,12H2,1-2H3/p+1
InChIKeyPBNLJSHUWWABOM-UHFFFAOYSA-O
MW371.48 g/mol
LogP2.95
Rot. Bonds4

About methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate (PubChem CID 9336688) has the molecular formula C20H23N2O3S+ and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
PubChem CID9336688
Molecular FormulaC20H23N2O3S+
Molecular Weight371.48 g/mol
Exact Mass371.14
IUPAC Namemethyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)oc1C
InChIInChI=1S/C20H22N2O3S/c1-13-16(20(23)24-2)11-15(25-13)12-22-9-7-14(8-10-22)19-21-17-5-3-4-6-18(17)26-19/h3-6,11,14H,7-10,12H2,1-2H3/p+1
InChIKeyPBNLJSHUWWABOM-UHFFFAOYSA-O
XLogP2.95
TPSA56.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9336689
methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate
CID 9337126
methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 9388182
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-tert-butylacetamide
CID 7435606
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 7435567
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9337588
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
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole
CID 9336654
(2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 2499294
N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 9337327

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate (CID 9336688) is methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)oc1C.
What is the InChIKey of methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is PBNLJSHUWWABOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N2O3S/c1-13-16(20(23)24-2)11-15(25-13)12-22-9-7-14(8-10-22)19-21-17-5-3-4-6-18(17)26-19/h3-6,11,14H,7-10,12H2,1-2H3/p+1.
What are the key properties of methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 9336688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).