2-phthalazin-1-ylsulfanyl-1-piperidin-1-ylethanone

C15H17N3OS — CID 2319922

IUPAC2-phthalazin-1-ylsulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1nncc2ccccc12)N1CCCCC1
InChIInChI=1S/C15H17N3OS/c19-14(18-8-4-1-5-9-18)11-20-15-13-7-3-2-6-12(13)10-16-17-15/h2-3,6-7,10H,1,4-5,8-9,11H2
InChIKeyRBUIESMUGLTCQP-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.73
Rot. Bonds3

About 2-phthalazin-1-ylsulfanyl-1-piperidin-1-ylethanone

2-phthalazin-1-ylsulfanyl-1-piperidin-1-ylethanone (PubChem CID 2319922) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-phthalazin-1-ylsulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-phthalazin-1-ylsulfanyl-1-piperidin-1-ylethanone
PubChem CID2319922
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-phthalazin-1-ylsulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1nncc2ccccc12)N1CCCCC1
InChIInChI=1S/C15H17N3OS/c19-14(18-8-4-1-5-9-18)11-20-15-13-7-3-2-6-12(13)10-16-17-15/h2-3,6-7,10H,1,4-5,8-9,11H2
InChIKeyRBUIESMUGLTCQP-UHFFFAOYSA-N
XLogP2.73
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phthalazin-1-ylsulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-phthalazin-1-ylsulfanyl-1-piperidin-1-ylethanone (CID 2319922) is 2-phthalazin-1-ylsulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-phthalazin-1-ylsulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-phthalazin-1-ylsulfanyl-1-piperidin-1-ylethanone is O=C(CSc1nncc2ccccc12)N1CCCCC1.
What is the InChIKey of 2-phthalazin-1-ylsulfanyl-1-piperidin-1-ylethanone?
The InChIKey is RBUIESMUGLTCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c19-14(18-8-4-1-5-9-18)11-20-15-13-7-3-2-6-12(13)10-16-17-15/h2-3,6-7,10H,1,4-5,8-9,11H2.
What are the key properties of 2-phthalazin-1-ylsulfanyl-1-piperidin-1-ylethanone?
2-phthalazin-1-ylsulfanyl-1-piperidin-1-ylethanone has a molecular weight of 287.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phthalazin-1-ylsulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 2319922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).