5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole

C12H13N3O4S — CID 71636108

IUPAC5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2oc(S(=O)C3CCNCC3)nc2c1
InChIInChI=1S/C12H13N3O4S/c16-15(17)8-1-2-11-10(7-8)14-12(19-11)20(18)9-3-5-13-6-4-9/h1-2,7,9,13H,3-6H2
InChIKeyYLBLZKAKKPSBBC-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.60
Rot. Bonds3

About 5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole

5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole (PubChem CID 71636108) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole
PubChem CID71636108
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2oc(S(=O)C3CCNCC3)nc2c1
InChIInChI=1S/C12H13N3O4S/c16-15(17)8-1-2-11-10(7-8)14-12(19-11)20(18)9-3-5-13-6-4-9/h1-2,7,9,13H,3-6H2
InChIKeyYLBLZKAKKPSBBC-UHFFFAOYSA-N
XLogP1.60
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 58706330
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride
CID 71635901
tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate
CID 97171116
5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride
CID 71635922
5-nitro-2-[(3S)-pyrrolidin-3-yl]oxy-1,3-benzoxazole;hydrochloride
CID 71635918
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
CID 71635895
5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole
CID 71636136
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine
CID 71641407
5-nitro-2-piperidin-3-yloxy-1,3-benzoxazole;hydrochloride
CID 71635920
5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride
CID 71635908
5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride
CID 170987769
2-fluoro-5-nitro-1,3-benzoxazole
CID 130967387

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole?
The IUPAC name of 5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole (CID 71636108) is 5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole.
What is the SMILES notation for 5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole?
The canonical SMILES for 5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole is O=[N+]([O-])c1ccc2oc(S(=O)C3CCNCC3)nc2c1.
What is the InChIKey of 5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole?
The InChIKey is YLBLZKAKKPSBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-15(17)8-1-2-11-10(7-8)14-12(19-11)20(18)9-3-5-13-6-4-9/h1-2,7,9,13H,3-6H2.
What are the key properties of 5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole?
5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole has a molecular weight of 295.32 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-piperidin-4-ylsulfinyl-1,3-benzoxazole is sourced from PubChem (CID 71636108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).