2-(3,4-dimethylphenoxy)-N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C19H18N6O3S3 — CID 20939366

About 2-(3,4-dimethylphenoxy)-N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(3,4-dimethylphenoxy)-N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 20939366) has the molecular formula C19H18N6O3S3 and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethylphenoxy)-N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 20939366
• Molecular Formula: C19H18N6O3S3
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.06
• IUPAC Name: 2-(3,4-dimethylphenoxy)-N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: Cc1nn2c(=O)cc(CSc3nnc(NC(=O)COc4ccc(C)c(C)c4)s3)nc2s1
• InChI: InChI=1S/C19H18N6O3S3/c1-10-4-5-14(6-11(10)2)28-8-15(26)21-17-22-23-19(31-17)29-9-13-7-16(27)25-18(20-13)30-12(3)24-25/h4-7H,8-9H2,1-3H3,(H,21,22,26)
• InChIKey: KFAHBTDROBXBKF-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 111.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 20939366) is 2-(3,4-dimethylphenoxy)-N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is Cc1nn2c(=O)cc(CSc3nnc(NC(=O)COc4ccc(C)c(C)c4)s3)nc2s1.

What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is KFAHBTDROBXBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S3/c1-10-4-5-14(6-11(10)2)28-8-15(26)21-17-22-23-19(31-17)29-9-13-7-16(27)25-18(20-13)30-12(3)24-25/h4-7H,8-9H2,1-3H3,(H,21,22,26).

What are the key properties of 2-(3,4-dimethylphenoxy)-N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(3,4-dimethylphenoxy)-N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 474.59 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethylphenoxy)-N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 20939366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).