1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one

C13H19N3OS — CID 119403304

IUPAC1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one
SMILESO=C(CCSCc1ccccn1)N1CCNCC1
InChIInChI=1S/C13H19N3OS/c17-13(16-8-6-14-7-9-16)4-10-18-11-12-3-1-2-5-15-12/h1-3,5,14H,4,6-11H2
InChIKeyCCUAOSCUBNLGTF-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.14
Rot. Bonds5

About 1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one

1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one (PubChem CID 119403304) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one
PubChem CID119403304
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one
SMILESO=C(CCSCc1ccccn1)N1CCNCC1
InChIInChI=1S/C13H19N3OS/c17-13(16-8-6-14-7-9-16)4-10-18-11-12-3-1-2-5-15-12/h1-3,5,14H,4,6-11H2
InChIKeyCCUAOSCUBNLGTF-UHFFFAOYSA-N
XLogP1.14
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 90650755
3-[methyl(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 55085672
1-(2,3-dimethylpiperazin-1-yl)-3-(pyridin-2-ylmethylsulfanyl)propan-1-one
CID 120571362
N-(2-oxo-2-piperazin-1-ylethyl)-2-pyridin-2-ylacetamide
CID 61174926
2-[(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 137052586
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
2-[2-[2-[2-(pyridin-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]pyridine
CID 71346411
N-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide
CID 119481911
2-(pyridin-2-ylmethylsulfanylmethyl)pyridine
CID 12047870
N-(2-methylpiperidin-4-yl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 120602148
N-methyl-N-piperidin-4-yl-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride
CID 119442281
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051

Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one?
The IUPAC name of 1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one (CID 119403304) is 1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one.
What is the SMILES notation for 1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one?
The canonical SMILES for 1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one is O=C(CCSCc1ccccn1)N1CCNCC1.
What is the InChIKey of 1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one?
The InChIKey is CCUAOSCUBNLGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c17-13(16-8-6-14-7-9-16)4-10-18-11-12-3-1-2-5-15-12/h1-3,5,14H,4,6-11H2.
What are the key properties of 1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one?
1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one has a molecular weight of 265.38 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one is sourced from PubChem (CID 119403304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).