1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone

C23H24FN3OS — CID 7296351

IUPAC1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone
SMILESCC[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C23H24FN3OS/c1-2-18-7-5-6-14-27(18)21(28)15-29-23-20-9-4-3-8-19(20)22(25-26-23)16-10-12-17(24)13-11-16/h3-4,8-13,18H,2,5-7,14-15H2,1H3/t18-/m0/s1
InChIKeyIKTCIDPPCDIAJK-SFHVURJKSA-N
MW409.53 g/mol
LogP5.32
Rot. Bonds5

About 1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone

1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone (PubChem CID 7296351) has the molecular formula C23H24FN3OS and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone
PubChem CID7296351
Molecular FormulaC23H24FN3OS
Molecular Weight409.53 g/mol
Exact Mass409.16
IUPAC Name1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone
SMILESCC[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C23H24FN3OS/c1-2-18-7-5-6-14-27(18)21(28)15-29-23-20-9-4-3-8-19(20)22(25-26-23)16-10-12-17(24)13-11-16/h3-4,8-13,18H,2,5-7,14-15H2,1H3/t18-/m0/s1
InChIKeyIKTCIDPPCDIAJK-SFHVURJKSA-N
XLogP5.32
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 7915631
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7296297
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 31959986
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 17411281
1-[(2R)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2403913
1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2403911
N-cyclopropyl-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 39522568
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7239451
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 6411346
1-[(2S)-2-ethylpiperidin-1-yl]-2-(3-methylquinolin-2-yl)sulfanylethanone
CID 860340
N-tert-butyl-2-[4-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]piperazin-1-yl]acetamide
CID 39949088
1-[(2S)-2-ethylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 51916299

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone?
The IUPAC name of 1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone (CID 7296351) is 1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone.
What is the SMILES notation for 1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone?
The canonical SMILES for 1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone is CC[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of 1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone?
The InChIKey is IKTCIDPPCDIAJK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24FN3OS/c1-2-18-7-5-6-14-27(18)21(28)15-29-23-20-9-4-3-8-19(20)22(25-26-23)16-10-12-17(24)13-11-16/h3-4,8-13,18H,2,5-7,14-15H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone?
1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone has a molecular weight of 409.53 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone is sourced from PubChem (CID 7296351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).