3-methoxy-N-[5-[4-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide

C28H32N6O4S2 — CID 74982486

About 3-methoxy-N-[5-[4-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide

3-methoxy-N-[5-[4-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide (PubChem CID 74982486) has the molecular formula C28H32N6O4S2 and a molecular weight of 580.74 g/mol. Its IUPAC name is 3-methoxy-N-[5-[4-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[5-[4-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
• PubChem CID: 74982486
• Molecular Formula: C28H32N6O4S2
• Molecular Weight: 580.74 g/mol
• Exact Mass: 580.19
• IUPAC Name: 3-methoxy-N-[5-[4-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
• SMILES: COCC(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(COC)c3ccccc3)s2)s1)c1ccccc1
• InChI: InChI=1S/C28H32N6O4S2/c1-37-17-21(19-11-5-3-6-12-19)25(35)29-27-33-31-23(39-27)15-9-10-16-24-32-34-28(40-24)30-26(36)22(18-38-2)20-13-7-4-8-14-20/h3-8,11-14,21-22H,9-10,15-18H2,1-2H3,(H,29,33,35)(H,30,34,36)
• InChIKey: INGPICOVEDTPQQ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.74
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[5-[4-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide?

The IUPAC name of 3-methoxy-N-[5-[4-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide (CID 74982486) is 3-methoxy-N-[5-[4-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide.

What is the SMILES notation for 3-methoxy-N-[5-[4-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide?

The canonical SMILES for 3-methoxy-N-[5-[4-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide is COCC(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(COC)c3ccccc3)s2)s1)c1ccccc1.

What is the InChIKey of 3-methoxy-N-[5-[4-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide?

The InChIKey is INGPICOVEDTPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4S2/c1-37-17-21(19-11-5-3-6-12-19)25(35)29-27-33-31-23(39-27)15-9-10-16-24-32-34-28(40-24)30-26(36)22(18-38-2)20-13-7-4-8-14-20/h3-8,11-14,21-22H,9-10,15-18H2,1-2H3,(H,29,33,35)(H,30,34,36).

What are the key properties of 3-methoxy-N-[5-[4-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide?

3-methoxy-N-[5-[4-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide has a molecular weight of 580.74 g/mol, XLogP of 4.69, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[5-[4-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide is sourced from PubChem (CID 74982486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).