N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide

C24H18FN3O3S — CID 42969500

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
SMILESCC(Sc1nnc(-c2ccc(F)cc2)c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H18FN3O3S/c1-14(23(29)26-17-10-11-20-21(12-17)31-13-30-20)32-24-19-5-3-2-4-18(19)22(27-28-24)15-6-8-16(25)9-7-15/h2-12,14H,13H2,1H3,(H,26,29)
InChIKeyZMXUWIJIHUMINR-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.28
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide

N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide (PubChem CID 42969500) has the molecular formula C24H18FN3O3S and a molecular weight of 447.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
PubChem CID42969500
Molecular FormulaC24H18FN3O3S
Molecular Weight447.49 g/mol
Exact Mass447.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
SMILESCC(Sc1nnc(-c2ccc(F)cc2)c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H18FN3O3S/c1-14(23(29)26-17-10-11-20-21(12-17)31-13-30-20)32-24-19-5-3-2-4-18(19)22(27-28-24)15-6-8-16(25)9-7-15/h2-12,14H,13H2,1H3,(H,26,29)
InChIKeyZMXUWIJIHUMINR-UHFFFAOYSA-N
XLogP5.28
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
CID 46622289
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
CID 41137697
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide
CID 27736341
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42968731
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427760
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008670
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7339450
N-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
CID 4786218
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7339451
(2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
CID 7239456
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2618403
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 112778325

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide (CID 42969500) is N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide is CC(Sc1nnc(-c2ccc(F)cc2)c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide?
The InChIKey is ZMXUWIJIHUMINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O3S/c1-14(23(29)26-17-10-11-20-21(12-17)31-13-30-20)32-24-19-5-3-2-4-18(19)22(27-28-24)15-6-8-16(25)9-7-15/h2-12,14H,13H2,1H3,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide?
N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide has a molecular weight of 447.49 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide is sourced from PubChem (CID 42969500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).