4-oxo-3-pentyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)phthalazine-1-carboxamide

C22H21N5O2S — CID 60592484

IUPAC4-oxo-3-pentyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)phthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2nnc(-c3ccccc3)s2)c2ccccc2c1=O
InChIInChI=1S/C22H21N5O2S/c1-2-3-9-14-27-21(29)17-13-8-7-12-16(17)18(26-27)19(28)23-22-25-24-20(30-22)15-10-5-4-6-11-15/h4-8,10-13H,2-3,9,14H2,1H3,(H,23,25,28)
InChIKeyWPAXLAMPEUDZQE-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.36
Rot. Bonds7

About 4-oxo-3-pentyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)phthalazine-1-carboxamide

4-oxo-3-pentyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)phthalazine-1-carboxamide (PubChem CID 60592484) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-oxo-3-pentyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-3-pentyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)phthalazine-1-carboxamide
PubChem CID60592484
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name4-oxo-3-pentyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)phthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2nnc(-c3ccccc3)s2)c2ccccc2c1=O
InChIInChI=1S/C22H21N5O2S/c1-2-3-9-14-27-21(29)17-13-8-7-12-16(17)18(26-27)19(28)23-22-25-24-20(30-22)15-10-5-4-6-11-15/h4-8,10-13H,2-3,9,14H2,1H3,(H,23,25,28)
InChIKeyWPAXLAMPEUDZQE-UHFFFAOYSA-N
XLogP4.36
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide
CID 2679207
1-butyl-6-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide
CID 35565819
2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid
CID 119349081
4-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propylphthalazine-1-carboxamide
CID 4827568
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119639720
N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4805820
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide
CID 7957140
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride
CID 119639719
2-(4-methyl-1-oxophthalazin-2-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 35569050

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-pentyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-3-pentyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)phthalazine-1-carboxamide (CID 60592484) is 4-oxo-3-pentyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-3-pentyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-3-pentyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)phthalazine-1-carboxamide is CCCCCn1nc(C(=O)Nc2nnc(-c3ccccc3)s2)c2ccccc2c1=O.
What is the InChIKey of 4-oxo-3-pentyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)phthalazine-1-carboxamide?
The InChIKey is WPAXLAMPEUDZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-2-3-9-14-27-21(29)17-13-8-7-12-16(17)18(26-27)19(28)23-22-25-24-20(30-22)15-10-5-4-6-11-15/h4-8,10-13H,2-3,9,14H2,1H3,(H,23,25,28).
What are the key properties of 4-oxo-3-pentyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)phthalazine-1-carboxamide?
4-oxo-3-pentyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)phthalazine-1-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-pentyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)phthalazine-1-carboxamide is sourced from PubChem (CID 60592484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).