2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide

C23H28N3OS+ — CID 9388570

IUPAC2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
SMILESC[C@H](CNC(=O)C[NH+]1CCC[C@H](c2nc3ccccc3s2)C1)c1ccccc1
InChIInChI=1S/C23H27N3OS/c1-17(18-8-3-2-4-9-18)14-24-22(27)16-26-13-7-10-19(15-26)23-25-20-11-5-6-12-21(20)28-23/h2-6,8-9,11-12,17,19H,7,10,13-16H2,1H3,(H,24,27)/p+1/t17-,19+/m1/s1
InChIKeyHADZOFKFRBVZIO-MJGOQNOKSA-O
MW394.56 g/mol
LogP2.98
Rot. Bonds6

About 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide (PubChem CID 9388570) has the molecular formula C23H28N3OS+ and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
PubChem CID9388570
Molecular FormulaC23H28N3OS+
Molecular Weight394.56 g/mol
Exact Mass394.19
IUPAC Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
SMILESC[C@H](CNC(=O)C[NH+]1CCC[C@H](c2nc3ccccc3s2)C1)c1ccccc1
InChIInChI=1S/C23H27N3OS/c1-17(18-8-3-2-4-9-18)14-24-22(27)16-26-13-7-10-19(15-26)23-25-20-11-5-6-12-21(20)28-23/h2-6,8-9,11-12,17,19H,7,10,13-16H2,1H3,(H,24,27)/p+1/t17-,19+/m1/s1
InChIKeyHADZOFKFRBVZIO-MJGOQNOKSA-O
XLogP2.98
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9388192
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide
CID 8679886
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]-N-(2-methylsulfanylphenyl)acetamide
CID 9389151
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9388771
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8680105
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9389566
N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 9388726
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]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 8651455
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 8653222
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 9135403

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide (CID 9388570) is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide.
What is the SMILES notation for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The canonical SMILES for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide is C[C@H](CNC(=O)C[NH+]1CCC[C@H](c2nc3ccccc3s2)C1)c1ccccc1.
What is the InChIKey of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The InChIKey is HADZOFKFRBVZIO-MJGOQNOKSA-O. The full InChI is InChI=1S/C23H27N3OS/c1-17(18-8-3-2-4-9-18)14-24-22(27)16-26-13-7-10-19(15-26)23-25-20-11-5-6-12-21(20)28-23/h2-6,8-9,11-12,17,19H,7,10,13-16H2,1H3,(H,24,27)/p+1/t17-,19+/m1/s1.
What are the key properties of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide has a molecular weight of 394.56 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide is sourced from PubChem (CID 9388570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).