2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole

C20H23N2OS+ — CID 9388227

IUPAC2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
SMILESCOc1cccc(C[NH+]2CCC[C@@H](c3nc4ccccc4s3)C2)c1
InChIInChI=1S/C20H22N2OS/c1-23-17-8-4-6-15(12-17)13-22-11-5-7-16(14-22)20-21-18-9-2-3-10-19(18)24-20/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3/p+1/t16-/m1/s1
InChIKeyULOPXHZVTYNQGF-MRXNPFEDSA-O
MW339.48 g/mol
LogP3.27
Rot. Bonds4

About 2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole

2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole (PubChem CID 9388227) has the molecular formula C20H23N2OS+ and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
PubChem CID9388227
Molecular FormulaC20H23N2OS+
Molecular Weight339.48 g/mol
Exact Mass339.15
IUPAC Name2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
SMILESCOc1cccc(C[NH+]2CCC[C@@H](c3nc4ccccc4s3)C2)c1
InChIInChI=1S/C20H22N2OS/c1-23-17-8-4-6-15(12-17)13-22-11-5-7-16(14-22)20-21-18-9-2-3-10-19(18)24-20/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3/p+1/t16-/m1/s1
InChIKeyULOPXHZVTYNQGF-MRXNPFEDSA-O
XLogP3.27
TPSA26.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388176
2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388391
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388228
methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 9388182
methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate
CID 9337126
2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole
CID 9336654
2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8680291
2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole
CID 7184333
2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole
CID 9388353
methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9389168
2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 9377883
methyl (2S)-4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]thiomorpholine-2-carboxylate
CID 8653063

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole (CID 9388227) is 2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole is COc1cccc(C[NH+]2CCC[C@@H](c3nc4ccccc4s3)C2)c1.
What is the InChIKey of 2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole?
The InChIKey is ULOPXHZVTYNQGF-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H22N2OS/c1-23-17-8-4-6-15(12-17)13-22-11-5-7-16(14-22)20-21-18-9-2-3-10-19(18)24-20/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3/p+1/t16-/m1/s1.
What are the key properties of 2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole?
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole has a molecular weight of 339.48 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 9388227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).