N-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide

C26H26FN3OS — CID 3942658

IUPACN-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H26FN3OS/c27-20-7-5-19(6-8-20)24-21-3-1-2-4-22(21)25(30-29-24)32-15-23(31)28-26-12-16-9-17(13-26)11-18(10-16)14-26/h1-8,16-18H,9-15H2,(H,28,31)
InChIKeyBGKLZHVRBAKEHG-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.61
Rot. Bonds5

About N-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide

N-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide (PubChem CID 3942658) has the molecular formula C26H26FN3OS and a molecular weight of 447.58 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
PubChem CID3942658
Molecular FormulaC26H26FN3OS
Molecular Weight447.58 g/mol
Exact Mass447.18
IUPAC NameN-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H26FN3OS/c27-20-7-5-19(6-8-20)24-21-3-1-2-4-22(21)25(30-29-24)32-15-23(31)28-26-12-16-9-17(13-26)11-18(10-16)14-26/h1-8,16-18H,9-15H2,(H,28,31)
InChIKeyBGKLZHVRBAKEHG-UHFFFAOYSA-N
XLogP5.61
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 24567628
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-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 8023932
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 6411346
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 4018608
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 6415024
N-cyclopropyl-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 39522568
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 3266954
N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 24567626
N-methyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 7580453

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The IUPAC name of N-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide (CID 3942658) is N-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The canonical SMILES for N-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide is O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The InChIKey is BGKLZHVRBAKEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3OS/c27-20-7-5-19(6-8-20)24-21-3-1-2-4-22(21)25(30-29-24)32-15-23(31)28-26-12-16-9-17(13-26)11-18(10-16)14-26/h1-8,16-18H,9-15H2,(H,28,31).
What are the key properties of N-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
N-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide has a molecular weight of 447.58 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide is sourced from PubChem (CID 3942658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).