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

C28H32N6O2S2 — CID 90165486

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

2-methyl-N-[5-[4-[5-[(2-methyl-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide (PubChem CID 90165486) has the molecular formula C28H32N6O2S2 and a molecular weight of 548.74 g/mol. Its IUPAC name is 2-methyl-N-[5-[4-[5-[(2-methyl-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[5-[4-[5-[(2-methyl-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
• PubChem CID: 90165486
• Molecular Formula: C28H32N6O2S2
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.20
• IUPAC Name: 2-methyl-N-[5-[4-[5-[(2-methyl-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
• SMILES: CC(C)(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(C)(C)c3ccccc3)s2)s1)c1ccccc1
• InChI: InChI=1S/C28H32N6O2S2/c1-27(2,19-13-7-5-8-14-19)23(35)29-25-33-31-21(37-25)17-11-12-18-22-32-34-26(38-22)30-24(36)28(3,4)20-15-9-6-10-16-20/h5-10,13-16H,11-12,17-18H2,1-4H3,(H,29,33,35)(H,30,34,36)
• InChIKey: IDMGYGYUVJHJAO-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-[5-[4-[5-[(2-methyl-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide (CID 90165486) is 2-methyl-N-[5-[4-[5-[(2-methyl-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide.

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

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

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

The InChIKey is IDMGYGYUVJHJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2S2/c1-27(2,19-13-7-5-8-14-19)23(35)29-25-33-31-21(37-25)17-11-12-18-22-32-34-26(38-22)30-24(36)28(3,4)20-15-9-6-10-16-20/h5-10,13-16H,11-12,17-18H2,1-4H3,(H,29,33,35)(H,30,34,36).

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

2-methyl-N-[5-[4-[5-[(2-methyl-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide has a molecular weight of 548.74 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[5-[4-[5-[(2-methyl-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide is sourced from PubChem (CID 90165486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).