2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide

C23H24FN3OS — CID 7239451

IUPAC2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C23H24FN3OS/c1-15-6-2-5-9-20(15)25-21(28)14-29-23-19-8-4-3-7-18(19)22(26-27-23)16-10-12-17(24)13-11-16/h3-4,7-8,10-13,15,20H,2,5-6,9,14H2,1H3,(H,25,28)/t15-,20-/m0/s1
InChIKeyAXHFHGSIYLJONW-YWZLYKJASA-N
MW409.53 g/mol
LogP5.22
Rot. Bonds5

About 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide

2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide (PubChem CID 7239451) has the molecular formula C23H24FN3OS and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
PubChem CID7239451
Molecular FormulaC23H24FN3OS
Molecular Weight409.53 g/mol
Exact Mass409.16
IUPAC Name2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C23H24FN3OS/c1-15-6-2-5-9-20(15)25-21(28)14-29-23-19-8-4-3-7-18(19)22(26-27-23)16-10-12-17(24)13-11-16/h3-4,7-8,10-13,15,20H,2,5-6,9,14H2,1H3,(H,25,28)/t15-,20-/m0/s1
InChIKeyAXHFHGSIYLJONW-YWZLYKJASA-N
XLogP5.22
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7296297
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 98298238
2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7402483
N-[(1R,2R)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
CID 7116669
N-[(1S,2S)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
CID 7116672
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 8023932
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3476527
N-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 3942658
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8871074
1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone
CID 7296351
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-prop-2-enylacetamide
CID 6412092
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 6415024

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide (CID 7239451) is 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide is C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is AXHFHGSIYLJONW-YWZLYKJASA-N. The full InChI is InChI=1S/C23H24FN3OS/c1-15-6-2-5-9-20(15)25-21(28)14-29-23-19-8-4-3-7-18(19)22(26-27-23)16-10-12-17(24)13-11-16/h3-4,7-8,10-13,15,20H,2,5-6,9,14H2,1H3,(H,25,28)/t15-,20-/m0/s1.
What are the key properties of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 409.53 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 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-N-[(1S,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 7239451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).