3,5-dichloro-4-heptoxy-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

C27H27Cl2N3O2S2 — CID 18864959

About 3,5-dichloro-4-heptoxy-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

3,5-dichloro-4-heptoxy-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 18864959) has the molecular formula C27H27Cl2N3O2S2 and a molecular weight of 560.57 g/mol. Its IUPAC name is 3,5-dichloro-4-heptoxy-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-4-heptoxy-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 18864959
• Molecular Formula: C27H27Cl2N3O2S2
• Molecular Weight: 560.57 g/mol
• Exact Mass: 559.09
• IUPAC Name: 3,5-dichloro-4-heptoxy-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCCCCCCOc1c(Cl)cc(C(=O)Nc2nnc(SCc3cccc4ccccc34)s2)cc1Cl
• InChI: InChI=1S/C27H27Cl2N3O2S2/c1-2-3-4-5-8-14-34-24-22(28)15-20(16-23(24)29)25(33)30-26-31-32-27(36-26)35-17-19-12-9-11-18-10-6-7-13-21(18)19/h6-7,9-13,15-16H,2-5,8,14,17H2,1H3,(H,30,31,33)
• InChIKey: CIZMYLWLTMGKPG-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	8.89
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-4-heptoxy-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 3,5-dichloro-4-heptoxy-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 18864959) is 3,5-dichloro-4-heptoxy-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 3,5-dichloro-4-heptoxy-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 3,5-dichloro-4-heptoxy-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is CCCCCCCOc1c(Cl)cc(C(=O)Nc2nnc(SCc3cccc4ccccc34)s2)cc1Cl.

What is the InChIKey of 3,5-dichloro-4-heptoxy-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is CIZMYLWLTMGKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2S2/c1-2-3-4-5-8-14-34-24-22(28)15-20(16-23(24)29)25(33)30-26-31-32-27(36-26)35-17-19-12-9-11-18-10-6-7-13-21(18)19/h6-7,9-13,15-16H,2-5,8,14,17H2,1H3,(H,30,31,33).

What are the key properties of 3,5-dichloro-4-heptoxy-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?

3,5-dichloro-4-heptoxy-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 560.57 g/mol, XLogP of 8.89, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-heptoxy-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 18864959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).