3-methyl-N-[5-[2-[2-[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]benzamide

C24H24N6O3S2 — CID 3101002

About 3-methyl-N-[5-[2-[2-[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]benzamide

3-methyl-N-[5-[2-[2-[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3101002) has the molecular formula C24H24N6O3S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 3-methyl-N-[5-[2-[2-[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[5-[2-[2-[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 3101002
• Molecular Formula: C24H24N6O3S2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.14
• IUPAC Name: 3-methyl-N-[5-[2-[2-[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1cccc(C(=O)Nc2nnc(CCOCCc3nnc(NC(=O)c4cccc(C)c4)s3)s2)c1
• InChI: InChI=1S/C24H24N6O3S2/c1-15-5-3-7-17(13-15)21(31)25-23-29-27-19(34-23)9-11-33-12-10-20-28-30-24(35-20)26-22(32)18-8-4-6-16(2)14-18/h3-8,13-14H,9-12H2,1-2H3,(H,25,29,31)(H,26,30,32)
• InChIKey: XXNQFYIQQFRXKS-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[2-[2-[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 3-methyl-N-[5-[2-[2-[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 3101002) is 3-methyl-N-[5-[2-[2-[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 3-methyl-N-[5-[2-[2-[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 3-methyl-N-[5-[2-[2-[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1cccc(C(=O)Nc2nnc(CCOCCc3nnc(NC(=O)c4cccc(C)c4)s3)s2)c1.

What is the InChIKey of 3-methyl-N-[5-[2-[2-[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is XXNQFYIQQFRXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S2/c1-15-5-3-7-17(13-15)21(31)25-23-29-27-19(34-23)9-11-33-12-10-20-28-30-24(35-20)26-22(32)18-8-4-6-16(2)14-18/h3-8,13-14H,9-12H2,1-2H3,(H,25,29,31)(H,26,30,32).

What are the key properties of 3-methyl-N-[5-[2-[2-[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?

3-methyl-N-[5-[2-[2-[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 508.63 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[5-[2-[2-[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3101002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).