2-(3-pyrrol-1-ylphenyl)-N-[5-[4-[5-[[2-(3-pyrrol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C32H30N8O2S2 — CID 74982592

About 2-(3-pyrrol-1-ylphenyl)-N-[5-[4-[5-[[2-(3-pyrrol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(3-pyrrol-1-ylphenyl)-N-[5-[4-[5-[[2-(3-pyrrol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 74982592) has the molecular formula C32H30N8O2S2 and a molecular weight of 622.78 g/mol. Its IUPAC name is 2-(3-pyrrol-1-ylphenyl)-N-[5-[4-[5-[[2-(3-pyrrol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-pyrrol-1-ylphenyl)-N-[5-[4-[5-[[2-(3-pyrrol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 74982592
• Molecular Formula: C32H30N8O2S2
• Molecular Weight: 622.78 g/mol
• Exact Mass: 622.19
• IUPAC Name: 2-(3-pyrrol-1-ylphenyl)-N-[5-[4-[5-[[2-(3-pyrrol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1cccc(-n2cccc2)c1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc(-n4cccc4)c3)s2)s1
• InChI: InChI=1S/C32H30N8O2S2/c41-27(21-23-9-7-11-25(19-23)39-15-3-4-16-39)33-31-37-35-29(43-31)13-1-2-14-30-36-38-32(44-30)34-28(42)22-24-10-8-12-26(20-24)40-17-5-6-18-40/h3-12,15-20H,1-2,13-14,21-22H2,(H,33,37,41)(H,34,38,42)
• InChIKey: VQBQWPSJNONXOS-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.78
LogP ≤ 5	5.90
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 2-(3-pyrrol-1-ylphenyl)-N-[5-[4-[5-[[2-(3-pyrrol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(3-pyrrol-1-ylphenyl)-N-[5-[4-[5-[[2-(3-pyrrol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 74982592) is 2-(3-pyrrol-1-ylphenyl)-N-[5-[4-[5-[[2-(3-pyrrol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(3-pyrrol-1-ylphenyl)-N-[5-[4-[5-[[2-(3-pyrrol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(3-pyrrol-1-ylphenyl)-N-[5-[4-[5-[[2-(3-pyrrol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cccc(-n2cccc2)c1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc(-n4cccc4)c3)s2)s1.

What is the InChIKey of 2-(3-pyrrol-1-ylphenyl)-N-[5-[4-[5-[[2-(3-pyrrol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is VQBQWPSJNONXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O2S2/c41-27(21-23-9-7-11-25(19-23)39-15-3-4-16-39)33-31-37-35-29(43-31)13-1-2-14-30-36-38-32(44-30)34-28(42)22-24-10-8-12-26(20-24)40-17-5-6-18-40/h3-12,15-20H,1-2,13-14,21-22H2,(H,33,37,41)(H,34,38,42).

What are the key properties of 2-(3-pyrrol-1-ylphenyl)-N-[5-[4-[5-[[2-(3-pyrrol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(3-pyrrol-1-ylphenyl)-N-[5-[4-[5-[[2-(3-pyrrol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 622.78 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-pyrrol-1-ylphenyl)-N-[5-[4-[5-[[2-(3-pyrrol-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 74982592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).