2-ethylsulfanyl-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone

C22H24N4OS — CID 2952976

IUPAC2-ethylsulfanyl-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
SMILESCCSCC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C22H24N4OS/c1-2-28-16-20(27)25-12-14-26(15-13-25)22-19-11-7-6-10-18(19)21(23-24-22)17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3
InChIKeyJUMUWLRNXKDUHS-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.70
Rot. Bonds5

About 2-ethylsulfanyl-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone

2-ethylsulfanyl-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone (PubChem CID 2952976) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-ethylsulfanyl-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
PubChem CID2952976
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name2-ethylsulfanyl-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
SMILESCCSCC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C22H24N4OS/c1-2-28-16-20(27)25-12-14-26(15-13-25)22-19-11-7-6-10-18(19)21(23-24-22)17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3
InChIKeyJUMUWLRNXKDUHS-UHFFFAOYSA-N
XLogP3.70
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-ethylsulfanyl-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone (CID 2952976) is 2-ethylsulfanyl-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-ethylsulfanyl-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-ethylsulfanyl-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone is CCSCC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 2-ethylsulfanyl-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
The InChIKey is JUMUWLRNXKDUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-2-28-16-20(27)25-12-14-26(15-13-25)22-19-11-7-6-10-18(19)21(23-24-22)17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3.
What are the key properties of 2-ethylsulfanyl-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
2-ethylsulfanyl-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone has a molecular weight of 392.53 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2952976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).