2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenyl-N-prop-2-enylacetamide

C23H26N3OS+ — CID 9135883

IUPAC2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenyl-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)C[NH+]1CCCC[C@@H]1c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C23H25N3OS/c1-2-15-26(18-10-4-3-5-11-18)22(27)17-25-16-9-8-13-20(25)23-24-19-12-6-7-14-21(19)28-23/h2-7,10-12,14,20H,1,8-9,13,15-17H2/p+1/t20-/m1/s1
InChIKeyJOBNVLLCSQYIGZ-HXUWFJFHSA-O
MW392.55 g/mol
LogP3.63
Rot. Bonds6

About 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenyl-N-prop-2-enylacetamide

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenyl-N-prop-2-enylacetamide (PubChem CID 9135883) has the molecular formula C23H26N3OS+ and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenyl-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenyl-N-prop-2-enylacetamide
PubChem CID9135883
Molecular FormulaC23H26N3OS+
Molecular Weight392.55 g/mol
Exact Mass392.18
IUPAC Name2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenyl-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)C[NH+]1CCCC[C@@H]1c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C23H25N3OS/c1-2-15-26(18-10-4-3-5-11-18)22(27)17-25-16-9-8-13-20(25)23-24-19-12-6-7-14-21(19)28-23/h2-7,10-12,14,20H,1,8-9,13,15-17H2/p+1/t20-/m1/s1
InChIKeyJOBNVLLCSQYIGZ-HXUWFJFHSA-O
XLogP3.63
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenylacetamide
CID 9134917
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 9135666
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone
CID 9135312
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
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
CID 9135029
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-(4-cyanophenyl)acetamide
CID 9135254
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 9033642
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 9135161
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9135149
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-phenyl-N-prop-2-enylacetamide?
The IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenyl-N-prop-2-enylacetamide (CID 9135883) is 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenyl-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenyl-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenyl-N-prop-2-enylacetamide is C=CCN(C(=O)C[NH+]1CCCC[C@@H]1c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenyl-N-prop-2-enylacetamide?
The InChIKey is JOBNVLLCSQYIGZ-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H25N3OS/c1-2-15-26(18-10-4-3-5-11-18)22(27)17-25-16-9-8-13-20(25)23-24-19-12-6-7-14-21(19)28-23/h2-7,10-12,14,20H,1,8-9,13,15-17H2/p+1/t20-/m1/s1.
What are the key properties of 2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenyl-N-prop-2-enylacetamide?
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenyl-N-prop-2-enylacetamide has a molecular weight of 392.55 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 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-phenyl-N-prop-2-enylacetamide is sourced from PubChem (CID 9135883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).