3,5-dichloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-pentoxybenzamide

C22H23Cl2N3O2S2 — CID 18864726

About 3,5-dichloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-pentoxybenzamide

3,5-dichloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-pentoxybenzamide (PubChem CID 18864726) has the molecular formula C22H23Cl2N3O2S2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 3,5-dichloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-pentoxybenzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-pentoxybenzamide
• PubChem CID: 18864726
• Molecular Formula: C22H23Cl2N3O2S2
• Molecular Weight: 496.49 g/mol
• Exact Mass: 495.06
• IUPAC Name: 3,5-dichloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-pentoxybenzamide
• SMILES: CCCCCOc1c(Cl)cc(C(=O)Nc2nnc(SCc3cccc(C)c3)s2)cc1Cl
• InChI: InChI=1S/C22H23Cl2N3O2S2/c1-3-4-5-9-29-19-17(23)11-16(12-18(19)24)20(28)25-21-26-27-22(31-21)30-13-15-8-6-7-14(2)10-15/h6-8,10-12H,3-5,9,13H2,1-2H3,(H,25,26,28)
• InChIKey: KYUQUEYVBGJNFD-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-pentoxybenzamide?

The IUPAC name of 3,5-dichloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-pentoxybenzamide (CID 18864726) is 3,5-dichloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-pentoxybenzamide.

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

The canonical SMILES for 3,5-dichloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-pentoxybenzamide is CCCCCOc1c(Cl)cc(C(=O)Nc2nnc(SCc3cccc(C)c3)s2)cc1Cl.

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

The InChIKey is KYUQUEYVBGJNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2S2/c1-3-4-5-9-29-19-17(23)11-16(12-18(19)24)20(28)25-21-26-27-22(31-21)30-13-15-8-6-7-14(2)10-15/h6-8,10-12H,3-5,9,13H2,1-2H3,(H,25,26,28).

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

3,5-dichloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-pentoxybenzamide has a molecular weight of 496.49 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-pentoxybenzamide is sourced from PubChem (CID 18864726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).