2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide

C22H24N4O3S — CID 23449429

IUPAC2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide
SMILESO=C(CSCCN1CCOCC1)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C22H24N4O3S/c27-20(15-30-13-10-26-8-11-29-12-9-26)23-17-5-3-4-16(14-17)21-18-6-1-2-7-19(18)22(28)25-24-21/h1-7,14H,8-13,15H2,(H,23,27)(H,25,28)
InChIKeyUIBFUBDEVHCVLM-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.59
Rot. Bonds7

About 2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide

2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide (PubChem CID 23449429) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide
PubChem CID23449429
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide
SMILESO=C(CSCCN1CCOCC1)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C22H24N4O3S/c27-20(15-30-13-10-26-8-11-29-12-9-26)23-17-5-3-4-16(14-17)21-18-6-1-2-7-19(18)22(28)25-24-21/h1-7,14H,8-13,15H2,(H,23,27)(H,25,28)
InChIKeyUIBFUBDEVHCVLM-UHFFFAOYSA-N
XLogP2.59
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride
CID 23449447
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide
CID 23449742
3-morpholin-4-yl-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]propanamide
CID 66965535
N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-morpholin-4-ylpentanamide;hydrochloride
CID 23449463
2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 23449590
7-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]heptanamide
CID 23449614
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-2-propoxyacetamide
CID 142008536
4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449518
2-(2-morpholin-4-ylethylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 134064684
5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449738
N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide
CID 10150883
5-(tert-butylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449435

Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide (CID 23449429) is 2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide is O=C(CSCCN1CCOCC1)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide?
The InChIKey is UIBFUBDEVHCVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c27-20(15-30-13-10-26-8-11-29-12-9-26)23-17-5-3-4-16(14-17)21-18-6-1-2-7-19(18)22(28)25-24-21/h1-7,14H,8-13,15H2,(H,23,27)(H,25,28).
What are the key properties of 2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide?
2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide has a molecular weight of 424.53 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 23449429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).