(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane

C26H28N6O3S2 — CID 74982605

About (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane

(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane (PubChem CID 74982605) has the molecular formula C26H28N6O3S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane
• PubChem CID: 74982605
• Molecular Formula: C26H28N6O3S2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.17
• IUPAC Name: (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane
• SMILES: O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)[C@@H](O)c3ccccc3)s2)nn1.S
• InChI: InChI=1S/C26H26N6O3S.H2S/c33-22(17-18-9-3-1-4-10-18)27-21-16-15-20(29-30-21)13-7-8-14-23-31-32-26(36-23)28-25(35)24(34)19-11-5-2-6-12-19;/h1-6,9-12,15-16,24,34H,7-8,13-14,17H2,(H,27,30,33)(H,28,32,35);1H2/t24-;/m0./s1
• InChIKey: LGSAVWPOLVZGSB-JIDHJSLPSA-N
• XLogP: 3.86
• TPSA: 129.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
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 (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane?

The IUPAC name of (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane (CID 74982605) is (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane.

What is the SMILES notation for (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane?

The canonical SMILES for (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane is O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)[C@@H](O)c3ccccc3)s2)nn1.S.

What is the InChIKey of (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane?

The InChIKey is LGSAVWPOLVZGSB-JIDHJSLPSA-N. The full InChI is InChI=1S/C26H26N6O3S.H2S/c33-22(17-18-9-3-1-4-10-18)27-21-16-15-20(29-30-21)13-7-8-14-23-31-32-26(36-23)28-25(35)24(34)19-11-5-2-6-12-19;/h1-6,9-12,15-16,24,34H,7-8,13-14,17H2,(H,27,30,33)(H,28,32,35);1H2/t24-;/m0./s1.

What are the key properties of (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane?

(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane has a molecular weight of 536.68 g/mol, XLogP of 3.86, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane is sourced from PubChem (CID 74982605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).