2-(4-tert-butylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

C23H27N3O2S2 — CID 18864439

About 2-(4-tert-butylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

2-(4-tert-butylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 18864439) has the molecular formula C23H27N3O2S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
• PubChem CID: 18864439
• Molecular Formula: C23H27N3O2S2
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.15
• IUPAC Name: 2-(4-tert-butylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
• SMILES: Cc1cccc(CSc2nnc(NC(=O)C(C)Oc3ccc(C(C)(C)C)cc3)s2)c1
• InChI: InChI=1S/C23H27N3O2S2/c1-15-7-6-8-17(13-15)14-29-22-26-25-21(30-22)24-20(27)16(2)28-19-11-9-18(10-12-19)23(3,4)5/h6-13,16H,14H2,1-5H3,(H,24,25,27)
• InChIKey: ZDXXQDPGRIGGRG-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.62
LogP ≤ 5	5.84
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-(4-tert-butylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?

The IUPAC name of 2-(4-tert-butylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 18864439) is 2-(4-tert-butylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.

What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?

The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is Cc1cccc(CSc2nnc(NC(=O)C(C)Oc3ccc(C(C)(C)C)cc3)s2)c1.

What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?

The InChIKey is ZDXXQDPGRIGGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S2/c1-15-7-6-8-17(13-15)14-29-22-26-25-21(30-22)24-20(27)16(2)28-19-11-9-18(10-12-19)23(3,4)5/h6-13,16H,14H2,1-5H3,(H,24,25,27).

What are the key properties of 2-(4-tert-butylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?

2-(4-tert-butylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 441.62 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 18864439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).