1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone

C23H25N3OS — CID 7915631

IUPAC1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
SMILESCC[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C23H25N3OS/c1-2-18-12-8-9-15-26(18)21(27)16-28-23-20-14-7-6-13-19(20)22(24-25-23)17-10-4-3-5-11-17/h3-7,10-11,13-14,18H,2,8-9,12,15-16H2,1H3/t18-/m1/s1
InChIKeyINGILDLGIMDILB-GOSISDBHSA-N
MW391.54 g/mol
LogP5.18
Rot. Bonds5

About 1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone

1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone (PubChem CID 7915631) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
PubChem CID7915631
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
SMILESCC[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C23H25N3OS/c1-2-18-12-8-9-15-26(18)21(27)16-28-23-20-14-7-6-13-19(20)22(24-25-23)17-10-4-3-5-11-17/h3-7,10-11,13-14,18H,2,8-9,12,15-16H2,1H3/t18-/m1/s1
InChIKeyINGILDLGIMDILB-GOSISDBHSA-N
XLogP5.18
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone
CID 7296351
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 17411281
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7296297
1-[(2R)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2403913
1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2403911
2-(4-phenylphthalazin-1-yl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027830
1-[(2S)-2-ethylpiperidin-1-yl]-2-(3-methylquinolin-2-yl)sulfanylethanone
CID 860340
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 40792057
1-[(2S)-2-ethylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 51916299
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 2054014
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 18266570
N-methyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 7580453

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone?
The IUPAC name of 1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone (CID 7915631) is 1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone.
What is the SMILES notation for 1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone?
The canonical SMILES for 1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone is CC[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2)c2ccccc12.
What is the InChIKey of 1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone?
The InChIKey is INGILDLGIMDILB-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-2-18-12-8-9-15-26(18)21(27)16-28-23-20-14-7-6-13-19(20)22(24-25-23)17-10-4-3-5-11-17/h3-7,10-11,13-14,18H,2,8-9,12,15-16H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone?
1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone has a molecular weight of 391.54 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone is sourced from PubChem (CID 7915631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).