5-nitro-2-piperidin-4-yl-1,3-benzothiazole

C12H13N3O2S — CID 142902771

IUPAC5-nitro-2-piperidin-4-yl-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc(C3CCNCC3)nc2c1
InChIInChI=1S/C12H13N3O2S/c16-15(17)9-1-2-11-10(7-9)14-12(18-11)8-3-5-13-6-4-8/h1-2,7-8,13H,3-6H2
InChIKeyAHAZVEWSFCWJGK-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.67
Rot. Bonds2

About 5-nitro-2-piperidin-4-yl-1,3-benzothiazole

5-nitro-2-piperidin-4-yl-1,3-benzothiazole (PubChem CID 142902771) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 5-nitro-2-piperidin-4-yl-1,3-benzothiazole.

Molecular Properties

Compound Name5-nitro-2-piperidin-4-yl-1,3-benzothiazole
PubChem CID142902771
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name5-nitro-2-piperidin-4-yl-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc(C3CCNCC3)nc2c1
InChIInChI=1S/C12H13N3O2S/c16-15(17)9-1-2-11-10(7-9)14-12(18-11)8-3-5-13-6-4-8/h1-2,7-8,13H,3-6H2
InChIKeyAHAZVEWSFCWJGK-UHFFFAOYSA-N
XLogP2.67
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
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-cyclopropyl-5-piperidin-4-yl-1,3-benzothiazole
CID 117399909
5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride
CID 71636197
5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride
CID 170987769
5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
CID 71635992
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride
CID 71635955
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine
CID 71641409
5-nitro-2-[(R)-[(3R)-piperidin-3-yl]sulfinyl]-1,3-benzothiazole
CID 97178071
5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178091
5-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)-1,3-benzothiazole
CID 71636176
5-nitro-2-[(R)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178089
5-chloro-2-pyrrolidin-3-yl-1,3-benzothiazole
CID 63030611
5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 97178100

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-piperidin-4-yl-1,3-benzothiazole?
The IUPAC name of 5-nitro-2-piperidin-4-yl-1,3-benzothiazole (CID 142902771) is 5-nitro-2-piperidin-4-yl-1,3-benzothiazole.
What is the SMILES notation for 5-nitro-2-piperidin-4-yl-1,3-benzothiazole?
The canonical SMILES for 5-nitro-2-piperidin-4-yl-1,3-benzothiazole is O=[N+]([O-])c1ccc2sc(C3CCNCC3)nc2c1.
What is the InChIKey of 5-nitro-2-piperidin-4-yl-1,3-benzothiazole?
The InChIKey is AHAZVEWSFCWJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-15(17)9-1-2-11-10(7-9)14-12(18-11)8-3-5-13-6-4-8/h1-2,7-8,13H,3-6H2.
What are the key properties of 5-nitro-2-piperidin-4-yl-1,3-benzothiazole?
5-nitro-2-piperidin-4-yl-1,3-benzothiazole has a molecular weight of 263.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-piperidin-4-yl-1,3-benzothiazole is sourced from PubChem (CID 142902771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).