2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole

C20H22FN2OS+ — CID 9388176

IUPAC2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
SMILESCOc1ccc(C[NH+]2CCC[C@H](c3nc4ccccc4s3)C2)cc1F
InChIInChI=1S/C20H21FN2OS/c1-24-18-9-8-14(11-16(18)21)12-23-10-4-5-15(13-23)20-22-17-6-2-3-7-19(17)25-20/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3/p+1/t15-/m0/s1
InChIKeyGXTVLGUOGCAXDQ-HNNXBMFYSA-O
MW357.47 g/mol
LogP3.41
Rot. Bonds4

About 2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole

2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole (PubChem CID 9388176) has the molecular formula C20H22FN2OS+ and a molecular weight of 357.47 g/mol. Its IUPAC name is 2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
PubChem CID9388176
Molecular FormulaC20H22FN2OS+
Molecular Weight357.47 g/mol
Exact Mass357.14
IUPAC Name2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
SMILESCOc1ccc(C[NH+]2CCC[C@H](c3nc4ccccc4s3)C2)cc1F
InChIInChI=1S/C20H21FN2OS/c1-24-18-9-8-14(11-16(18)21)12-23-10-4-5-15(13-23)20-22-17-6-2-3-7-19(17)25-20/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3/p+1/t15-/m0/s1
InChIKeyGXTVLGUOGCAXDQ-HNNXBMFYSA-O
XLogP3.41
TPSA26.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388227
2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388391
2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388179
methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 9388182
2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole
CID 9336654
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 8680323
2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 9377883
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8680105
methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9389168
methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate
CID 9337126
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9337588
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9389151

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole (CID 9388176) is 2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole is COc1ccc(C[NH+]2CCC[C@H](c3nc4ccccc4s3)C2)cc1F.
What is the InChIKey of 2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole?
The InChIKey is GXTVLGUOGCAXDQ-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H21FN2OS/c1-24-18-9-8-14(11-16(18)21)12-23-10-4-5-15(13-23)20-22-17-6-2-3-7-19(17)25-20/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3/p+1/t15-/m0/s1.
What are the key properties of 2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole?
2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole has a molecular weight of 357.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 9388176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).