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

C22H24N4O4S — CID 22425717

IUPACN-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(N3CCOCC3)c3ccccc23)cc1OC
InChIInChI=1S/C22H24N4O4S/c1-28-18-8-7-15(13-19(18)29-2)23-20(27)14-31-22-17-6-4-3-5-16(17)21(24-25-22)26-9-11-30-12-10-26/h3-8,13H,9-12,14H2,1-2H3,(H,23,27)
InChIKeyNOSQRCRAJDEGSZ-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.21
Rot. Bonds7

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

N-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide (PubChem CID 22425717) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide
PubChem CID22425717
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(N3CCOCC3)c3ccccc23)cc1OC
InChIInChI=1S/C22H24N4O4S/c1-28-18-8-7-15(13-19(18)29-2)23-20(27)14-31-22-17-6-4-3-5-16(17)21(24-25-22)26-9-11-30-12-10-26/h3-8,13H,9-12,14H2,1-2H3,(H,23,27)
InChIKeyNOSQRCRAJDEGSZ-UHFFFAOYSA-N
XLogP3.21
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide (CID 22425717) is N-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide is COc1ccc(NC(=O)CSc2nnc(N3CCOCC3)c3ccccc23)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide?
The InChIKey is NOSQRCRAJDEGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-28-18-8-7-15(13-19(18)29-2)23-20(27)14-31-22-17-6-4-3-5-16(17)21(24-25-22)26-9-11-30-12-10-26/h3-8,13H,9-12,14H2,1-2H3,(H,23,27).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide?
N-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide has a molecular weight of 440.53 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide is sourced from PubChem (CID 22425717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).