N-(3-methoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide

C21H22N4O3S — CID 22425719

IUPACN-(3-methoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide
SMILESCOc1cccc(NC(=O)CSc2nnc(N3CCOCC3)c3ccccc23)c1
InChIInChI=1S/C21H22N4O3S/c1-27-16-6-4-5-15(13-16)22-19(26)14-29-21-18-8-3-2-7-17(18)20(23-24-21)25-9-11-28-12-10-25/h2-8,13H,9-12,14H2,1H3,(H,22,26)
InChIKeyVJQLNCLULIXTSL-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.21
Rot. Bonds6

About N-(3-methoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide

N-(3-methoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide (PubChem CID 22425719) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide
PubChem CID22425719
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-(3-methoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide
SMILESCOc1cccc(NC(=O)CSc2nnc(N3CCOCC3)c3ccccc23)c1
InChIInChI=1S/C21H22N4O3S/c1-27-16-6-4-5-15(13-16)22-19(26)14-29-21-18-8-3-2-7-17(18)20(23-24-21)25-9-11-28-12-10-25/h2-8,13H,9-12,14H2,1H3,(H,22,26)
InChIKeyVJQLNCLULIXTSL-UHFFFAOYSA-N
XLogP3.21
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide (CID 22425719) is N-(3-methoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide is COc1cccc(NC(=O)CSc2nnc(N3CCOCC3)c3ccccc23)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide?
The InChIKey is VJQLNCLULIXTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-27-16-6-4-5-15(13-16)22-19(26)14-29-21-18-8-3-2-7-17(18)20(23-24-21)25-9-11-28-12-10-25/h2-8,13H,9-12,14H2,1H3,(H,22,26).
What are the key properties of N-(3-methoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide?
N-(3-methoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide has a molecular weight of 410.50 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide is sourced from PubChem (CID 22425719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).