[(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium

C18H20N3OS+ — CID 2377380

IUPAC[(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNC(=O)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C18H19N3OS/c1-21(2)15(13-8-4-3-5-9-13)12-19-17(22)18-20-14-10-6-7-11-16(14)23-18/h3-11,15H,12H2,1-2H3,(H,19,22)/p+1/t15-/m1/s1
InChIKeyQPZVOLNOWZGVHB-OAHLLOKOSA-O
MW326.45 g/mol
LogP1.91
Rot. Bonds5

About [(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium

[(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium (PubChem CID 2377380) has the molecular formula C18H20N3OS+ and a molecular weight of 326.45 g/mol. Its IUPAC name is [(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium
PubChem CID2377380
Molecular FormulaC18H20N3OS+
Molecular Weight326.45 g/mol
Exact Mass326.13
IUPAC Name[(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNC(=O)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C18H19N3OS/c1-21(2)15(13-8-4-3-5-9-13)12-19-17(22)18-20-14-10-6-7-11-16(14)23-18/h3-11,15H,12H2,1-2H3,(H,19,22)/p+1/t15-/m1/s1
InChIKeyQPZVOLNOWZGVHB-OAHLLOKOSA-O
XLogP1.91
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium
CID 7865362
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 2377381
N-(2-hydroxy-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide
CID 90496484
N-[2-(1-benzofuran-2-yl)-2-methoxyethyl]-1,3-benzothiazole-2-carboxamide
CID 119104098
N-(1-hydroxybutan-2-yl)-1,3-benzothiazole-2-carboxamide
CID 110488503
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide
CID 100724754
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
N-[2-hydroxy-2-(4-phenylphenyl)propyl]-1,3-benzothiazole-2-carboxamide
CID 90497526
N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide
CID 124891454
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide
CID 119099543
N'-(2-chloroacetyl)-1,3-benzothiazole-2-carbohydrazide
CID 166414706
dimethyl-[(1R)-1-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]azanium
CID 2408731

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium (CID 2377380) is [(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium is C[NH+](C)[C@H](CNC(=O)c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of [(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium?
The InChIKey is QPZVOLNOWZGVHB-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H19N3OS/c1-21(2)15(13-8-4-3-5-9-13)12-19-17(22)18-20-14-10-6-7-11-16(14)23-18/h3-11,15H,12H2,1-2H3,(H,19,22)/p+1/t15-/m1/s1.
What are the key properties of [(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium?
[(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium has a molecular weight of 326.45 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium is sourced from PubChem (CID 2377380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).