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

C18H17N3O2S — CID 7922983

IUPAC2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccccc1N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H17N3O2S/c22-21(23)16-7-3-2-6-15(16)20-11-9-13(10-12-20)18-19-14-5-1-4-8-17(14)24-18/h1-8,13H,9-12H2
InChIKeySZHDUMXXADWVGX-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.59
Rot. Bonds3

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

2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole (PubChem CID 7922983) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole
PubChem CID7922983
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccccc1N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H17N3O2S/c22-21(23)16-7-3-2-6-15(16)20-11-9-13(10-12-20)18-19-14-5-1-4-8-17(14)24-18/h1-8,13H,9-12H2
InChIKeySZHDUMXXADWVGX-UHFFFAOYSA-N
XLogP4.59
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 ≤ 54.59
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-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 35306084
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone
CID 47802373
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole
CID 33089272
4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
CID 112839749
4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide
CID 9107897
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 9107870
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 26071920
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 3277806
2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223487
(E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 9235430
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9233562
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 155959977

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole (CID 7922983) is 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole is O=[N+]([O-])c1ccccc1N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole?
The InChIKey is SZHDUMXXADWVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-21(23)16-7-3-2-6-15(16)20-11-9-13(10-12-20)18-19-14-5-1-4-8-17(14)24-18/h1-8,13H,9-12H2.
What are the key properties of 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole?
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole has a molecular weight of 339.42 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 7922983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).