N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide

C25H19FN4OS — CID 6409017

IUPACN-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide
SMILESN#CCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C25H19FN4OS/c26-19-13-11-18(12-14-19)24-21-9-4-5-10-22(21)25(29-28-24)32-17-23(31)30(16-6-15-27)20-7-2-1-3-8-20/h1-5,7-14H,6,16-17H2
InChIKeyXFMZCADOFRXLOQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.47
Rot. Bonds7

About N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide

N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide (PubChem CID 6409017) has the molecular formula C25H19FN4OS and a molecular weight of 442.52 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide
PubChem CID6409017
Molecular FormulaC25H19FN4OS
Molecular Weight442.52 g/mol
Exact Mass442.13
IUPAC NameN-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide
SMILESN#CCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C25H19FN4OS/c26-19-13-11-18(12-14-19)24-21-9-4-5-10-22(21)25(29-28-24)32-17-23(31)30(16-6-15-27)20-7-2-1-3-8-20/h1-5,7-14H,6,16-17H2
InChIKeyXFMZCADOFRXLOQ-UHFFFAOYSA-N
XLogP5.47
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(N-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]anilino)propanamide
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CID 2607901
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CID 24710774
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587159
N-(2-cyanoethyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide (CID 6409017) is N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide is N#CCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)c1ccccc1.
What is the InChIKey of N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide?
The InChIKey is XFMZCADOFRXLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4OS/c26-19-13-11-18(12-14-19)24-21-9-4-5-10-22(21)25(29-28-24)32-17-23(31)30(16-6-15-27)20-7-2-1-3-8-20/h1-5,7-14H,6,16-17H2.
What are the key properties of N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide?
N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide has a molecular weight of 442.52 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 6409017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).