4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide

C24H20N4O2S — CID 55652639

IUPAC4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide
SMILESO=C(NCCCN1c2ccccc2Sc2ccccc21)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C24H20N4O2S/c29-23-17-9-2-1-8-16(17)22(26-27-23)24(30)25-14-7-15-28-18-10-3-5-12-20(18)31-21-13-6-4-11-19(21)28/h1-6,8-13H,7,14-15H2,(H,25,30)(H,27,29)
InChIKeySXKBXWGAFRVGEU-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.35
Rot. Bonds5

About 4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide

4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide (PubChem CID 55652639) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide
PubChem CID55652639
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide
SMILESO=C(NCCCN1c2ccccc2Sc2ccccc21)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C24H20N4O2S/c29-23-17-9-2-1-8-16(17)22(26-27-23)24(30)25-14-7-15-28-18-10-3-5-12-20(18)31-21-13-6-4-11-19(21)28/h1-6,8-13H,7,14-15H2,(H,25,30)(H,27,29)
InChIKeySXKBXWGAFRVGEU-UHFFFAOYSA-N
XLogP4.35
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide
CID 103708902
5-cyclopropyl-N-(3-phenothiazin-10-ylpropyl)-1H-pyrazole-3-carboxamide
CID 55652720
1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78901824
N-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 102685137
N-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 103767680
N-[2-(2-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 27847901
N-(2-amino-2-ethylbutyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 119643507
4-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-3H-phthalazine-1-carboxamide
CID 46598237
(2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide
CID 96559582
2-methyl-3-(methylamino)-N-(3-phenothiazin-10-ylpropyl)propanamide
CID 119731854
N-[2-(furan-2-carbonylamino)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 24683439
N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide
CID 119293982

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide (CID 55652639) is 4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide is O=C(NCCCN1c2ccccc2Sc2ccccc21)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide?
The InChIKey is SXKBXWGAFRVGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c29-23-17-9-2-1-8-16(17)22(26-27-23)24(30)25-14-7-15-28-18-10-3-5-12-20(18)31-21-13-6-4-11-19(21)28/h1-6,8-13H,7,14-15H2,(H,25,30)(H,27,29).
What are the key properties of 4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide?
4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 55652639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).