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

C26H25N9O3S2 — CID 155539403

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

N-[5-[4-[5-[[2-[4-(3-hydroxyphenyl)triazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 155539403) has the molecular formula C26H25N9O3S2 and a molecular weight of 575.68 g/mol. Its IUPAC name is N-[5-[4-[5-[[2-[4-(3-hydroxyphenyl)triazol-1-yl]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-[4-(3-hydroxyphenyl)triazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• PubChem CID: 155539403
• Molecular Formula: C26H25N9O3S2
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.15
• IUPAC Name: N-[5-[4-[5-[[2-[4-(3-hydroxyphenyl)triazol-1-yl]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)Cn3cc(-c4cccc(O)c4)nn3)s2)s1
• InChI: InChI=1S/C26H25N9O3S2/c36-19-10-6-9-18(14-19)20-15-35(34-29-20)16-22(38)28-26-33-31-24(40-26)12-5-4-11-23-30-32-25(39-23)27-21(37)13-17-7-2-1-3-8-17/h1-3,6-10,14-15,36H,4-5,11-13,16H2,(H,27,32,37)(H,28,33,38)
• InChIKey: VSUQJNYIQZFSFT-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 160.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[4-(3-hydroxyphenyl)triazol-1-yl]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-[4-(3-hydroxyphenyl)triazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 155539403) is N-[5-[4-[5-[[2-[4-(3-hydroxyphenyl)triazol-1-yl]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-[4-(3-hydroxyphenyl)triazol-1-yl]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-[4-(3-hydroxyphenyl)triazol-1-yl]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)Cn3cc(-c4cccc(O)c4)nn3)s2)s1.

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

The InChIKey is VSUQJNYIQZFSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O3S2/c36-19-10-6-9-18(14-19)20-15-35(34-29-20)16-22(38)28-26-33-31-24(40-26)12-5-4-11-23-30-32-25(39-23)27-21(37)13-17-7-2-1-3-8-17/h1-3,6-10,14-15,36H,4-5,11-13,16H2,(H,27,32,37)(H,28,33,38).

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

N-[5-[4-[5-[[2-[4-(3-hydroxyphenyl)triazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 575.68 g/mol, XLogP of 3.74, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[5-[[2-[4-(3-hydroxyphenyl)triazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 155539403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).