4-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propylphthalazine-1-carboxamide

C17H17N5O2S2 — CID 4827568

IUPAC4-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propylphthalazine-1-carboxamide
SMILESC=CCSc1nnc(NC(=O)c2nn(CCC)c(=O)c3ccccc23)s1
InChIInChI=1S/C17H17N5O2S2/c1-3-9-22-15(24)12-8-6-5-7-11(12)13(21-22)14(23)18-16-19-20-17(26-16)25-10-4-2/h4-8H,2-3,9-10H2,1H3,(H,18,19,23)
InChIKeyBXGLGQHCOAHQLN-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.19
Rot. Bonds7

About 4-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propylphthalazine-1-carboxamide

4-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propylphthalazine-1-carboxamide (PubChem CID 4827568) has the molecular formula C17H17N5O2S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propylphthalazine-1-carboxamide
PubChem CID4827568
Molecular FormulaC17H17N5O2S2
Molecular Weight387.49 g/mol
Exact Mass387.08
IUPAC Name4-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propylphthalazine-1-carboxamide
SMILESC=CCSc1nnc(NC(=O)c2nn(CCC)c(=O)c3ccccc23)s1
InChIInChI=1S/C17H17N5O2S2/c1-3-9-22-15(24)12-8-6-5-7-11(12)13(21-22)14(23)18-16-19-20-17(26-16)25-10-4-2/h4-8H,2-3,9-10H2,1H3,(H,18,19,23)
InChIKeyBXGLGQHCOAHQLN-UHFFFAOYSA-N
XLogP3.19
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

4-oxo-3-pentyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)phthalazine-1-carboxamide
CID 60592484
N-naphthalen-1-yl-4-oxo-3-propylphthalazine-1-carboxamide
CID 3958187
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide
CID 2679207
4-tert-butyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44791738
N-[4-(difluoromethylsulfonyl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 17404809
2-prop-2-enylsulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 5190615
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 24652598
N-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 5036813
2-(methanesulfonamido)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100595501
2-(2-chlorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697316
3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697604

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propylphthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propylphthalazine-1-carboxamide (CID 4827568) is 4-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propylphthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propylphthalazine-1-carboxamide is C=CCSc1nnc(NC(=O)c2nn(CCC)c(=O)c3ccccc23)s1.
What is the InChIKey of 4-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propylphthalazine-1-carboxamide?
The InChIKey is BXGLGQHCOAHQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S2/c1-3-9-22-15(24)12-8-6-5-7-11(12)13(21-22)14(23)18-16-19-20-17(26-16)25-10-4-2/h4-8H,2-3,9-10H2,1H3,(H,18,19,23).
What are the key properties of 4-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propylphthalazine-1-carboxamide?
4-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propylphthalazine-1-carboxamide has a molecular weight of 387.49 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propylphthalazine-1-carboxamide is sourced from PubChem (CID 4827568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).