piperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone

C11H15N3OS — CID 82510958

IUPACpiperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone
SMILESO=C(c1ncccc1CS)N1CCNCC1
InChIInChI=1S/C11H15N3OS/c15-11(14-6-4-12-5-7-14)10-9(8-16)2-1-3-13-10/h1-3,12,16H,4-8H2
InChIKeyZSVMIMZWSCLHSG-UHFFFAOYSA-N
MW237.33 g/mol
LogP0.56
Rot. Bonds2

About piperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone

piperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone (PubChem CID 82510958) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is piperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Namepiperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone
PubChem CID82510958
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Namepiperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone
SMILESO=C(c1ncccc1CS)N1CCNCC1
InChIInChI=1S/C11H15N3OS/c15-11(14-6-4-12-5-7-14)10-9(8-16)2-1-3-13-10/h1-3,12,16H,4-8H2
InChIKeyZSVMIMZWSCLHSG-UHFFFAOYSA-N
XLogP0.56
TPSA45.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of piperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone?
The IUPAC name of piperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone (CID 82510958) is piperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone.
What is the SMILES notation for piperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone?
The canonical SMILES for piperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone is O=C(c1ncccc1CS)N1CCNCC1.
What is the InChIKey of piperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone?
The InChIKey is ZSVMIMZWSCLHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c15-11(14-6-4-12-5-7-14)10-9(8-16)2-1-3-13-10/h1-3,12,16H,4-8H2.
What are the key properties of piperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone?
piperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone has a molecular weight of 237.33 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 82510958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).