[1-(1,2,3-benzothiadiazol-7-yl)piperidin-4-yl]methanamine

C12H16N4S — CID 82383280

IUPAC[1-(1,2,3-benzothiadiazol-7-yl)piperidin-4-yl]methanamine
SMILESNCC1CCN(c2cccc3nnsc23)CC1
InChIInChI=1S/C12H16N4S/c13-8-9-4-6-16(7-5-9)11-3-1-2-10-12(11)17-15-14-10/h1-3,9H,4-8,13H2
InChIKeyXXEVHLGRBLCQFP-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.87
Rot. Bonds2

About [1-(1,2,3-benzothiadiazol-7-yl)piperidin-4-yl]methanamine

[1-(1,2,3-benzothiadiazol-7-yl)piperidin-4-yl]methanamine (PubChem CID 82383280) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is [1-(1,2,3-benzothiadiazol-7-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-(1,2,3-benzothiadiazol-7-yl)piperidin-4-yl]methanamine
PubChem CID82383280
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name[1-(1,2,3-benzothiadiazol-7-yl)piperidin-4-yl]methanamine
SMILESNCC1CCN(c2cccc3nnsc23)CC1
InChIInChI=1S/C12H16N4S/c13-8-9-4-6-16(7-5-9)11-3-1-2-10-12(11)17-15-14-10/h1-3,9H,4-8,13H2
InChIKeyXXEVHLGRBLCQFP-UHFFFAOYSA-N
XLogP1.87
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(1,2,3-benzothiadiazol-7-yl)piperidin-4-yl]methanamine?
The IUPAC name of [1-(1,2,3-benzothiadiazol-7-yl)piperidin-4-yl]methanamine (CID 82383280) is [1-(1,2,3-benzothiadiazol-7-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for [1-(1,2,3-benzothiadiazol-7-yl)piperidin-4-yl]methanamine?
The canonical SMILES for [1-(1,2,3-benzothiadiazol-7-yl)piperidin-4-yl]methanamine is NCC1CCN(c2cccc3nnsc23)CC1.
What is the InChIKey of [1-(1,2,3-benzothiadiazol-7-yl)piperidin-4-yl]methanamine?
The InChIKey is XXEVHLGRBLCQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c13-8-9-4-6-16(7-5-9)11-3-1-2-10-12(11)17-15-14-10/h1-3,9H,4-8,13H2.
What are the key properties of [1-(1,2,3-benzothiadiazol-7-yl)piperidin-4-yl]methanamine?
[1-(1,2,3-benzothiadiazol-7-yl)piperidin-4-yl]methanamine has a molecular weight of 248.35 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,2,3-benzothiadiazol-7-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 82383280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).