2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole

C22H27N2O2S+ — CID 9388391

IUPAC2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
SMILESCOc1cc(C)c(C[NH+]2CCC[C@H](c3nc4ccccc4s3)C2)cc1OC
InChIInChI=1S/C22H26N2O2S/c1-15-11-19(25-2)20(26-3)12-17(15)14-24-10-6-7-16(13-24)22-23-18-8-4-5-9-21(18)27-22/h4-5,8-9,11-12,16H,6-7,10,13-14H2,1-3H3/p+1/t16-/m0/s1
InChIKeyINKXNKQDZYRIGO-INIZCTEOSA-O
MW383.54 g/mol
LogP3.58
Rot. Bonds5

About 2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole

2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole (PubChem CID 9388391) has the molecular formula C22H27N2O2S+ and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
PubChem CID9388391
Molecular FormulaC22H27N2O2S+
Molecular Weight383.54 g/mol
Exact Mass383.18
IUPAC Name2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
SMILESCOc1cc(C)c(C[NH+]2CCC[C@H](c3nc4ccccc4s3)C2)cc1OC
InChIInChI=1S/C22H26N2O2S/c1-15-11-19(25-2)20(26-3)12-17(15)14-24-10-6-7-16(13-24)22-23-18-8-4-5-9-21(18)27-22/h4-5,8-9,11-12,16H,6-7,10,13-14H2,1-3H3/p+1/t16-/m0/s1
InChIKeyINKXNKQDZYRIGO-INIZCTEOSA-O
XLogP3.58
TPSA35.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388227
methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 9388182
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)-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]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 9377883
methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9389168
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 8653222
N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 9388726
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9388192
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]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 8651455

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole (CID 9388391) is 2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole is COc1cc(C)c(C[NH+]2CCC[C@H](c3nc4ccccc4s3)C2)cc1OC.
What is the InChIKey of 2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole?
The InChIKey is INKXNKQDZYRIGO-INIZCTEOSA-O. The full InChI is InChI=1S/C22H26N2O2S/c1-15-11-19(25-2)20(26-3)12-17(15)14-24-10-6-7-16(13-24)22-23-18-8-4-5-9-21(18)27-22/h4-5,8-9,11-12,16H,6-7,10,13-14H2,1-3H3/p+1/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole?
2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole has a molecular weight of 383.54 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 9388391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).