2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide

C25H22FN3OS — CID 6415024

IUPAC2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C25H22FN3OS/c1-16(2)19-7-5-6-10-22(19)27-23(30)15-31-25-21-9-4-3-8-20(21)24(28-29-25)17-11-13-18(26)14-12-17/h3-14,16H,15H2,1-2H3,(H,27,30)
InChIKeyHKKPWDHITBJZTN-UHFFFAOYSA-N
MW431.54 g/mol
LogP6.29
Rot. Bonds6

About 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide

2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 6415024) has the molecular formula C25H22FN3OS and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
PubChem CID6415024
Molecular FormulaC25H22FN3OS
Molecular Weight431.54 g/mol
Exact Mass431.15
IUPAC Name2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C25H22FN3OS/c1-16(2)19-7-5-6-10-22(19)27-23(30)15-31-25-21-9-4-3-8-20(21)24(28-29-25)17-11-13-18(26)14-12-17/h3-14,16H,15H2,1-2H3,(H,27,30)
InChIKeyHKKPWDHITBJZTN-UHFFFAOYSA-N
XLogP6.29
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 8023932
N-(3,5-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 24567628
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 6411346
2-[4-(4-chlorophenyl)phthalazin-1-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 71671134
N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 24567626
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-prop-2-enylacetamide
CID 6412092
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 98298238
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7239451
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 46860880
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 4018608
N-methyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 7580453
N-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 3942658

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide (CID 6415024) is 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide is CC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide?
The InChIKey is HKKPWDHITBJZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3OS/c1-16(2)19-7-5-6-10-22(19)27-23(30)15-31-25-21-9-4-3-8-20(21)24(28-29-25)17-11-13-18(26)14-12-17/h3-14,16H,15H2,1-2H3,(H,27,30).
What are the key properties of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide?
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 431.54 g/mol, XLogP of 6.29, 6 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-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 6415024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).