4-methoxy-N-[5-[2-[2-[5-[(4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide

C24H24N6O4S3 — CID 3100995

About 4-methoxy-N-[5-[2-[2-[5-[(4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide

4-methoxy-N-[5-[2-[2-[5-[(4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3100995) has the molecular formula C24H24N6O4S3 and a molecular weight of 556.70 g/mol. Its IUPAC name is 4-methoxy-N-[5-[2-[2-[5-[(4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[5-[2-[2-[5-[(4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 3100995
• Molecular Formula: C24H24N6O4S3
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.10
• IUPAC Name: 4-methoxy-N-[5-[2-[2-[5-[(4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COc1ccc(C(=O)Nc2nnc(CCSCCc3nnc(NC(=O)c4ccc(OC)cc4)s3)s2)cc1
• InChI: InChI=1S/C24H24N6O4S3/c1-33-17-7-3-15(4-8-17)21(31)25-23-29-27-19(36-23)11-13-35-14-12-20-28-30-24(37-20)26-22(32)16-5-9-18(34-2)10-6-16/h3-10H,11-14H2,1-2H3,(H,25,29,31)(H,26,30,32)
• InChIKey: IVQGGPXDUCGIQW-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methoxy-N-[5-[2-[2-[5-[(4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 3100995) is 4-methoxy-N-[5-[2-[2-[5-[(4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 4-methoxy-N-[5-[2-[2-[5-[(4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nnc(CCSCCc3nnc(NC(=O)c4ccc(OC)cc4)s3)s2)cc1.

What is the InChIKey of 4-methoxy-N-[5-[2-[2-[5-[(4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is IVQGGPXDUCGIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4S3/c1-33-17-7-3-15(4-8-17)21(31)25-23-29-27-19(36-23)11-13-35-14-12-20-28-30-24(37-20)26-22(32)16-5-9-18(34-2)10-6-16/h3-10H,11-14H2,1-2H3,(H,25,29,31)(H,26,30,32).

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

4-methoxy-N-[5-[2-[2-[5-[(4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 556.70 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[5-[2-[2-[5-[(4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3100995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).