2-(3-methyl-4-oxophthalazin-1-yl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C21H17N5O3S2 — CID 15944346

IUPAC2-(3-methyl-4-oxophthalazin-1-yl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCn1nc(CC(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)c2ccccc2c1=O
InChIInChI=1S/C21H17N5O3S2/c1-26-19(29)15-10-6-5-9-14(15)16(25-26)11-18(28)22-20-23-24-21(31-20)30-12-17(27)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,22,23,28)
InChIKeyQLTQZSNAZBJVEN-UHFFFAOYSA-N
MW451.53 g/mol
LogP2.94
Rot. Bonds7

About 2-(3-methyl-4-oxophthalazin-1-yl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(3-methyl-4-oxophthalazin-1-yl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 15944346) has the molecular formula C21H17N5O3S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-(3-methyl-4-oxophthalazin-1-yl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3-methyl-4-oxophthalazin-1-yl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID15944346
Molecular FormulaC21H17N5O3S2
Molecular Weight451.53 g/mol
Exact Mass451.08
IUPAC Name2-(3-methyl-4-oxophthalazin-1-yl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCn1nc(CC(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)c2ccccc2c1=O
InChIInChI=1S/C21H17N5O3S2/c1-26-19(29)15-10-6-5-9-14(15)16(25-26)11-18(28)22-20-23-24-21(31-20)30-12-17(27)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,22,23,28)
InChIKeyQLTQZSNAZBJVEN-UHFFFAOYSA-N
XLogP2.94
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 17308356
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
N-(3-benzoylphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 17122264
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
N-[3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]benzamide
CID 55796721
N-(2-hydroxyphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 17400514
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 24627882
2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4699584
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 24652598
2-methyl-N-[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]propanamide
CID 30754178
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 84602735
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
CID 52988728

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxophthalazin-1-yl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(3-methyl-4-oxophthalazin-1-yl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 15944346) is 2-(3-methyl-4-oxophthalazin-1-yl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(3-methyl-4-oxophthalazin-1-yl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(3-methyl-4-oxophthalazin-1-yl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is Cn1nc(CC(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)c2ccccc2c1=O.
What is the InChIKey of 2-(3-methyl-4-oxophthalazin-1-yl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is QLTQZSNAZBJVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S2/c1-26-19(29)15-10-6-5-9-14(15)16(25-26)11-18(28)22-20-23-24-21(31-20)30-12-17(27)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,22,23,28).
What are the key properties of 2-(3-methyl-4-oxophthalazin-1-yl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(3-methyl-4-oxophthalazin-1-yl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 451.53 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxophthalazin-1-yl)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 15944346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).