N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide

C20H17N5O2S2 — CID 2524760

IUPACN-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide
SMILESCc1ccc(CSc2nnc(NC(=O)Cn3cnc4ccccc4c3=O)s2)cc1
InChIInChI=1S/C20H17N5O2S2/c1-13-6-8-14(9-7-13)11-28-20-24-23-19(29-20)22-17(26)10-25-12-21-16-5-3-2-4-15(16)18(25)27/h2-9,12H,10-11H2,1H3,(H,22,23,26)
InChIKeyVFEAGGFATDCSRJ-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.49
Rot. Bonds6

About N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide

N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide (PubChem CID 2524760) has the molecular formula C20H17N5O2S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide
PubChem CID2524760
Molecular FormulaC20H17N5O2S2
Molecular Weight423.52 g/mol
Exact Mass423.08
IUPAC NameN-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide
SMILESCc1ccc(CSc2nnc(NC(=O)Cn3cnc4ccccc4c3=O)s2)cc1
InChIInChI=1S/C20H17N5O2S2/c1-13-6-8-14(9-7-13)11-28-20-24-23-19(29-20)22-17(26)10-25-12-21-16-5-3-2-4-15(16)18(25)27/h2-9,12H,10-11H2,1H3,(H,22,23,26)
InChIKeyVFEAGGFATDCSRJ-UHFFFAOYSA-N
XLogP3.49
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide (CID 2524760) is N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide is Cc1ccc(CSc2nnc(NC(=O)Cn3cnc4ccccc4c3=O)s2)cc1.
What is the InChIKey of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide?
The InChIKey is VFEAGGFATDCSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S2/c1-13-6-8-14(9-7-13)11-28-20-24-23-19(29-20)22-17(26)10-25-12-21-16-5-3-2-4-15(16)18(25)27/h2-9,12H,10-11H2,1H3,(H,22,23,26).
What are the key properties of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide?
N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide has a molecular weight of 423.52 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 2524760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).