N-[5-[4-[5-[[2-(5-bromo-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C23H22BrN7O2S2 — CID 127049015

About N-[5-[4-[5-[[2-(5-bromo-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

N-[5-[4-[5-[[2-(5-bromo-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 127049015) has the molecular formula C23H22BrN7O2S2 and a molecular weight of 572.51 g/mol. Its IUPAC name is N-[5-[4-[5-[[2-(5-bromo-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[4-[5-[[2-(5-bromo-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• PubChem CID: 127049015
• Molecular Formula: C23H22BrN7O2S2
• Molecular Weight: 572.51 g/mol
• Exact Mass: 571.05
• IUPAC Name: N-[5-[4-[5-[[2-(5-bromo-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(Br)cn3)s2)s1
• InChI: InChI=1S/C23H22BrN7O2S2/c24-16-10-11-17(25-14-16)13-19(33)27-23-31-29-21(35-23)9-5-4-8-20-28-30-22(34-20)26-18(32)12-15-6-2-1-3-7-15/h1-3,6-7,10-11,14H,4-5,8-9,12-13H2,(H,26,30,32)(H,27,31,33)
• InChIKey: PMBBYEFNHZEDPK-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 122.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.51
LogP ≤ 5	4.47
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 N-[5-[4-[5-[[2-(5-bromo-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The IUPAC name of N-[5-[4-[5-[[2-(5-bromo-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 127049015) is N-[5-[4-[5-[[2-(5-bromo-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

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

The canonical SMILES for N-[5-[4-[5-[[2-(5-bromo-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(Br)cn3)s2)s1.

What is the InChIKey of N-[5-[4-[5-[[2-(5-bromo-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The InChIKey is PMBBYEFNHZEDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN7O2S2/c24-16-10-11-17(25-14-16)13-19(33)27-23-31-29-21(35-23)9-5-4-8-20-28-30-22(34-20)26-18(32)12-15-6-2-1-3-7-15/h1-3,6-7,10-11,14H,4-5,8-9,12-13H2,(H,26,30,32)(H,27,31,33).

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

N-[5-[4-[5-[[2-(5-bromo-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 572.51 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[5-[[2-(5-bromo-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 127049015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).