2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole

C18H17N3O2S — CID 126199871

IUPAC2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc(-c2nc3ccccc3s2)ccc1N1CCCCC1
InChIInChI=1S/C18H17N3O2S/c22-21(23)16-12-13(8-9-15(16)20-10-4-1-5-11-20)18-19-14-6-2-3-7-17(14)24-18/h2-3,6-9,12H,1,4-5,10-11H2
InChIKeyKGEMEBRTWBLIAQ-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.86
Rot. Bonds3

About 2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole

2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole (PubChem CID 126199871) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole
PubChem CID126199871
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc(-c2nc3ccccc3s2)ccc1N1CCCCC1
InChIInChI=1S/C18H17N3O2S/c22-21(23)16-12-13(8-9-15(16)20-10-4-1-5-11-20)18-19-14-6-2-3-7-17(14)24-18/h2-3,6-9,12H,1,4-5,10-11H2
InChIKeyKGEMEBRTWBLIAQ-UHFFFAOYSA-N
XLogP4.86
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline
CID 2913551
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17316079
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110417
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 3922423
1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate
CID 3269746
2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole
CID 126201697
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116585
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 43961755
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3339886
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17316269
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 43961783
4-[3-[4-(1,3-benzothiazol-2-yl)-2-nitrophenoxy]propyl]morpholine
CID 141407884

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole?
The IUPAC name of 2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole (CID 126199871) is 2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole is O=[N+]([O-])c1cc(-c2nc3ccccc3s2)ccc1N1CCCCC1.
What is the InChIKey of 2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole?
The InChIKey is KGEMEBRTWBLIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-21(23)16-12-13(8-9-15(16)20-10-4-1-5-11-20)18-19-14-6-2-3-7-17(14)24-18/h2-3,6-9,12H,1,4-5,10-11H2.
What are the key properties of 2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole?
2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole has a molecular weight of 339.42 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 126199871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).