[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol

C13H15N3O3S — CID 97290130

IUPAC[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol
SMILESO=[N+]([O-])c1ccc2nc(N3CCC(CO)CC3)sc2c1
InChIInChI=1S/C13H15N3O3S/c17-8-9-3-5-15(6-4-9)13-14-11-2-1-10(16(18)19)7-12(11)20-13/h1-2,7,9,17H,3-6,8H2
InChIKeyQCSSGXBXOSQGRL-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.41
Rot. Bonds3

About [1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol

[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol (PubChem CID 97290130) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is [1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol
PubChem CID97290130
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol
SMILESO=[N+]([O-])c1ccc2nc(N3CCC(CO)CC3)sc2c1
InChIInChI=1S/C13H15N3O3S/c17-8-9-3-5-15(6-4-9)13-14-11-2-1-10(16(18)19)7-12(11)20-13/h1-2,7,9,17H,3-6,8H2
InChIKeyQCSSGXBXOSQGRL-UHFFFAOYSA-N
XLogP2.41
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.41
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

2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 56574082
1-(5-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid
CID 71649618
[1-(6-nitroquinoxalin-2-yl)piperidin-4-yl]methanol
CID 71650059
2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole
CID 125483623
(3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 71643790
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553475
1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
CID 71649797
2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553963
1-(4-fluorophenyl)-2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 1345881
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 573242
[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981778
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56575912

Frequently Asked Questions

What is the IUPAC name of [1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol?
The IUPAC name of [1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol (CID 97290130) is [1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol?
The canonical SMILES for [1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol is O=[N+]([O-])c1ccc2nc(N3CCC(CO)CC3)sc2c1.
What is the InChIKey of [1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol?
The InChIKey is QCSSGXBXOSQGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c17-8-9-3-5-15(6-4-9)13-14-11-2-1-10(16(18)19)7-12(11)20-13/h1-2,7,9,17H,3-6,8H2.
What are the key properties of [1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol?
[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol has a molecular weight of 293.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol is sourced from PubChem (CID 97290130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).