2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide

C22H24F2N3OS+ — CID 11937009

IUPAC2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CCCC[C@@H]1c1nc2ccccc2s1)c1ccc(F)cc1F
InChIInChI=1S/C22H23F2N3OS/c1-14(16-10-9-15(23)12-17(16)24)25-21(28)13-27-11-5-4-7-19(27)22-26-18-6-2-3-8-20(18)29-22/h2-3,6,8-10,12,14,19H,4-5,7,11,13H2,1H3,(H,25,28)/p+1/t14-,19-/m1/s1
InChIKeyQYFCYDGJWRSMMA-AUUYWEPGSA-O
MW416.52 g/mol
LogP3.56
Rot. Bonds5

About 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide (PubChem CID 11937009) has the molecular formula C22H24F2N3OS+ and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
PubChem CID11937009
Molecular FormulaC22H24F2N3OS+
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CCCC[C@@H]1c1nc2ccccc2s1)c1ccc(F)cc1F
InChIInChI=1S/C22H23F2N3OS/c1-14(16-10-9-15(23)12-17(16)24)25-21(28)13-27-11-5-4-7-19(27)22-26-18-6-2-3-8-20(18)29-22/h2-3,6,8-10,12,14,19H,4-5,7,11,13H2,1H3,(H,25,28)/p+1/t14-,19-/m1/s1
InChIKeyQYFCYDGJWRSMMA-AUUYWEPGSA-O
XLogP3.56
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide 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-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 9033203
2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 9136034
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 9135403
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 11928129
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9135435
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9135149
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenylacetamide
CID 9134917
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2,6-difluorophenyl)acetamide
CID 9033241
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9135203
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 9134996
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
CID 9135029
methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9135184

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide (CID 11937009) is 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide is C[C@@H](NC(=O)C[NH+]1CCCC[C@@H]1c1nc2ccccc2s1)c1ccc(F)cc1F.
What is the InChIKey of 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide?
The InChIKey is QYFCYDGJWRSMMA-AUUYWEPGSA-O. The full InChI is InChI=1S/C22H23F2N3OS/c1-14(16-10-9-15(23)12-17(16)24)25-21(28)13-27-11-5-4-7-19(27)22-26-18-6-2-3-8-20(18)29-22/h2-3,6,8-10,12,14,19H,4-5,7,11,13H2,1H3,(H,25,28)/p+1/t14-,19-/m1/s1.
What are the key properties of 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide?
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide has a molecular weight of 416.52 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide is sourced from PubChem (CID 11937009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).