2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide

C21H28N4O2S2 — CID 33043227

About 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide

2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 33043227) has the molecular formula C21H28N4O2S2 and a molecular weight of 432.62 g/mol. Its IUPAC name is 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
• PubChem CID: 33043227
• Molecular Formula: C21H28N4O2S2
• Molecular Weight: 432.62 g/mol
• Exact Mass: 432.17
• IUPAC Name: 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
• SMILES: CC(=O)N(c1nnc(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)s1)C1CC1
• InChI: InChI=1S/C21H28N4O2S2/c1-12(2)16-7-6-8-17(13(3)4)19(16)22-18(27)11-28-21-24-23-20(29-21)25(14(5)26)15-9-10-15/h6-8,12-13,15H,9-11H2,1-5H3,(H,22,27)
• InChIKey: TZLVVWFTWMZQKQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?

The IUPAC name of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide (CID 33043227) is 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide.

What is the SMILES notation for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?

The canonical SMILES for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide is CC(=O)N(c1nnc(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)s1)C1CC1.

What is the InChIKey of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?

The InChIKey is TZLVVWFTWMZQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S2/c1-12(2)16-7-6-8-17(13(3)4)19(16)22-18(27)11-28-21-24-23-20(29-21)25(14(5)26)15-9-10-15/h6-8,12-13,15H,9-11H2,1-5H3,(H,22,27).

What are the key properties of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?

2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 432.62 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 33043227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).