2-(4-methoxyphenyl)-N-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C20H17N5O3S2 — CID 46390491

About 2-(4-methoxyphenyl)-N-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(4-methoxyphenyl)-N-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 46390491) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-N-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 46390491
• Molecular Formula: C20H17N5O3S2
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.08
• IUPAC Name: 2-(4-methoxyphenyl)-N-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: COc1ccc(CC(=O)Nc2nnc(SCc3nc4ccccc4[nH]c3=O)s2)cc1
• InChI: InChI=1S/C20H17N5O3S2/c1-28-13-8-6-12(7-9-13)10-17(26)23-19-24-25-20(30-19)29-11-16-18(27)22-15-5-3-2-4-14(15)21-16/h2-9H,10-11H2,1H3,(H,22,27)(H,23,24,26)
• InChIKey: UUXSZLHUBZQDFP-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(4-methoxyphenyl)-N-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(4-methoxyphenyl)-N-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 46390491) is 2-(4-methoxyphenyl)-N-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(4-methoxyphenyl)-N-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(4-methoxyphenyl)-N-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(CC(=O)Nc2nnc(SCc3nc4ccccc4[nH]c3=O)s2)cc1.

What is the InChIKey of 2-(4-methoxyphenyl)-N-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is UUXSZLHUBZQDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c1-28-13-8-6-12(7-9-13)10-17(26)23-19-24-25-20(30-19)29-11-16-18(27)22-15-5-3-2-4-14(15)21-16/h2-9H,10-11H2,1H3,(H,22,27)(H,23,24,26).

What are the key properties of 2-(4-methoxyphenyl)-N-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(4-methoxyphenyl)-N-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 439.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-N-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 46390491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).