N-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide

C21H20N4O4S — CID 46507798

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide
SMILESO=C(CSc1nnc(N2CCOCC2)c2ccccc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N4O4S/c26-19(22-14-5-6-17-18(11-14)29-13-28-17)12-30-21-16-4-2-1-3-15(16)20(23-24-21)25-7-9-27-10-8-25/h1-6,11H,7-10,12-13H2,(H,22,26)
InChIKeyOZWHPZIQTSBSPV-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.93
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide (PubChem CID 46507798) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide
PubChem CID46507798
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide
SMILESO=C(CSc1nnc(N2CCOCC2)c2ccccc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N4O4S/c26-19(22-14-5-6-17-18(11-14)29-13-28-17)12-30-21-16-4-2-1-3-15(16)20(23-24-21)25-7-9-27-10-8-25/h1-6,11H,7-10,12-13H2,(H,22,26)
InChIKeyOZWHPZIQTSBSPV-UHFFFAOYSA-N
XLogP2.93
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(Benzo[d][1,3]dioxol-5-yl)-3-(4-(6-morpholinopyridazin-3-yl)phenyl)urea
CID 25817988
N-(benzo[d][1,3]dioxol-5-yl)-1-(6-(thiophen-2-yl)pyridazin-3-yl)piperidine-4-carboxamide
CID 20947268
N-(2H-1,3-benzodioxol-5-yl)-2-(phthalazin-1-ylsulfanyl)acetamide
CID 2141556
N-(3,4-Dimethoxyphenyl)-2-{[4-(morpholin-4-YL)phthalazin-1-YL]sulfanyl}acetamide
CID 22425717
N-(2,4-Dimethoxyphenyl)-2-{[4-(morpholin-4-YL)phthalazin-1-YL]sulfanyl}acetamide
CID 22425718
N-(3-Methoxyphenyl)-2-{[4-(morpholin-4-YL)phthalazin-1-YL]sulfanyl}acetamide
CID 22425719
N-(2-Methoxyphenyl)-2-{[4-(morpholin-4-YL)phthalazin-1-YL]sulfanyl}acetamide
CID 22425720
N-(2-Ethoxyphenyl)-2-{[4-(morpholin-4-YL)phthalazin-1-YL]sulfanyl}acetamide
CID 22425724
N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 3288603
N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
CID 42969500
N-(2H-1,3-Benzodioxol-5-YL)-2-[(6-{[(4-fluorophenyl)methyl]amino}pyridazin-3-YL)sulfanyl]acetamide
CID 53074015
N-(2H-1,3-Benzodioxol-5-YL)-2-({6-[4-(4-fluorophenyl)piperazin-1-YL]pyridazin-3-YL}sulfanyl)acetamide
CID 53108939

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide (CID 46507798) is N-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide is O=C(CSc1nnc(N2CCOCC2)c2ccccc12)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide?
The InChIKey is OZWHPZIQTSBSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c26-19(22-14-5-6-17-18(11-14)29-13-28-17)12-30-21-16-4-2-1-3-15(16)20(23-24-21)25-7-9-27-10-8-25/h1-6,11H,7-10,12-13H2,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide has a molecular weight of 424.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphthalazin-1-yl)sulfanylacetamide is sourced from PubChem (CID 46507798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).