(2R)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]butanamide

C17H17BrN6O2S3 — CID 2254108

About (2R)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]butanamide

(2R)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]butanamide (PubChem CID 2254108) has the molecular formula C17H17BrN6O2S3 and a molecular weight of 513.47 g/mol. Its IUPAC name is (2R)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]butanamide
• PubChem CID: 2254108
• Molecular Formula: C17H17BrN6O2S3
• Molecular Weight: 513.47 g/mol
• Exact Mass: 511.98
• IUPAC Name: (2R)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]butanamide
• SMILES: CC[C@@H](Sc1nnc(NC(C)=O)s1)C(=O)NC1=NNC(c2ccc(Br)cc2)=CS1
• InChI: InChI=1S/C17H17BrN6O2S3/c1-3-13(28-17-24-23-16(29-17)19-9(2)25)14(26)20-15-22-21-12(8-27-15)10-4-6-11(18)7-5-10/h4-8,13,21H,3H2,1-2H3,(H,19,23,25)(H,20,22,26)/t13-/m1/s1
• InChIKey: AXCYDXJAJLRGPK-CYBMUJFWSA-N
• XLogP: 3.85
• TPSA: 108.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (2R)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]butanamide?

The IUPAC name of (2R)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]butanamide (CID 2254108) is (2R)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]butanamide.

What is the SMILES notation for (2R)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]butanamide?

The canonical SMILES for (2R)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]butanamide is CC[C@@H](Sc1nnc(NC(C)=O)s1)C(=O)NC1=NNC(c2ccc(Br)cc2)=CS1.

What is the InChIKey of (2R)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]butanamide?

The InChIKey is AXCYDXJAJLRGPK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17BrN6O2S3/c1-3-13(28-17-24-23-16(29-17)19-9(2)25)14(26)20-15-22-21-12(8-27-15)10-4-6-11(18)7-5-10/h4-8,13,21H,3H2,1-2H3,(H,19,23,25)(H,20,22,26)/t13-/m1/s1.

What are the key properties of (2R)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]butanamide?

(2R)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]butanamide has a molecular weight of 513.47 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]butanamide is sourced from PubChem (CID 2254108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).