2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone

C22H22FN3OS — CID 7296297

IUPAC2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C22H22FN3OS/c1-15-6-4-5-13-26(15)20(27)14-28-22-19-8-3-2-7-18(19)21(24-25-22)16-9-11-17(23)12-10-16/h2-3,7-12,15H,4-6,13-14H2,1H3/t15-/m0/s1
InChIKeyUWUHAWTXBWUHOE-HNNXBMFYSA-N
MW395.50 g/mol
LogP4.93
Rot. Bonds4

About 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone

2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 7296297) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID7296297
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC Name2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C22H22FN3OS/c1-15-6-4-5-13-26(15)20(27)14-28-22-19-8-3-2-7-18(19)21(24-25-22)16-9-11-17(23)12-10-16/h2-3,7-12,15H,4-6,13-14H2,1H3/t15-/m0/s1
InChIKeyUWUHAWTXBWUHOE-HNNXBMFYSA-N
XLogP4.93
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.93
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-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 7915631
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 31959986
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7239451
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 17411281
2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 6404234
N-cyclopropyl-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 39522568
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7989507
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 6411346
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one
CID 7296339
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 6411716
N-tert-butyl-2-[4-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]piperazin-1-yl]acetamide
CID 39949088

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 7296297) is 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone is C[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is UWUHAWTXBWUHOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22FN3OS/c1-15-6-4-5-13-26(15)20(27)14-28-22-19-8-3-2-7-18(19)21(24-25-22)16-9-11-17(23)12-10-16/h2-3,7-12,15H,4-6,13-14H2,1H3/t15-/m0/s1.
What are the key properties of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 395.50 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 7296297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).