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

C19H20N3O2S+ — CID 9134855

IUPAC2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(C[NH+]2CCCC[C@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H19N3O2S/c23-22(24)15-10-8-14(9-11-15)13-21-12-4-3-6-17(21)19-20-16-5-1-2-7-18(16)25-19/h1-2,5,7-11,17H,3-4,6,12-13H2/p+1/t17-/m0/s1
InChIKeyVJZVAAGGDCXCAA-KRWDZBQOSA-O
MW354.45 g/mol
LogP3.51
Rot. Bonds4

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

2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole (PubChem CID 9134855) has the molecular formula C19H20N3O2S+ and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole
PubChem CID9134855
Molecular FormulaC19H20N3O2S+
Molecular Weight354.45 g/mol
Exact Mass354.13
IUPAC Name2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(C[NH+]2CCCC[C@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H19N3O2S/c23-22(24)15-10-8-14(9-11-15)13-21-12-4-3-6-17(21)19-20-16-5-1-2-7-18(16)25-19/h1-2,5,7-11,17H,3-4,6,12-13H2/p+1/t17-/m0/s1
InChIKeyVJZVAAGGDCXCAA-KRWDZBQOSA-O
XLogP3.51
TPSA60.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile
CID 9134848
2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole
CID 9360695
3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate
CID 9135721
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 9135666
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]-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]methyl]-7-chloro-3H-quinazolin-4-one
CID 135751834
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 3277806
1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9330255
1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 9330710
4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9135553

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole (CID 9134855) is 2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole is O=[N+]([O-])c1ccc(C[NH+]2CCCC[C@H]2c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole?
The InChIKey is VJZVAAGGDCXCAA-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H19N3O2S/c23-22(24)15-10-8-14(9-11-15)13-21-12-4-3-6-17(21)19-20-16-5-1-2-7-18(16)25-19/h1-2,5,7-11,17H,3-4,6,12-13H2/p+1/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole?
2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole has a molecular weight of 354.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 9134855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).