3-[4-[tris(2H-triazol-4-yl)methyl]triazol-1-yl]propyl (3S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate

C32H37N13O2S2 — CID 153467316

About 3-[4-[tris(2H-triazol-4-yl)methyl]triazol-1-yl]propyl (3S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate

3-[4-[tris(2H-triazol-4-yl)methyl]triazol-1-yl]propyl (3S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate (PubChem CID 153467316) has the molecular formula C32H37N13O2S2 and a molecular weight of 699.87 g/mol. Its IUPAC name is 3-[4-[tris(2H-triazol-4-yl)methyl]triazol-1-yl]propyl (3S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: 3-[4-[tris(2H-triazol-4-yl)methyl]triazol-1-yl]propyl (3S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate
• PubChem CID: 153467316
• Molecular Formula: C32H37N13O2S2
• Molecular Weight: 699.87 g/mol
• Exact Mass: 699.26
• IUPAC Name: 3-[4-[tris(2H-triazol-4-yl)methyl]triazol-1-yl]propyl (3S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate
• SMILES: Cc1ccsc1C(=CCCN1CCC[C@H](C(=O)OCCCn2cc(C(c3cn[nH]n3)(c3cn[nH]n3)c3cn[nH]n3)nn2)C1)c1sccc1C
• InChI: InChI=1S/C32H37N13O2S2/c1-21-8-14-48-29(21)24(30-22(2)9-15-49-30)7-4-11-44-10-3-6-23(19-44)31(46)47-13-5-12-45-20-28(39-43-45)32(25-16-33-40-36-25,26-17-34-41-37-26)27-18-35-42-38-27/h7-9,14-18,20,23H,3-6,10-13,19H2,1-2H3,(H,33,36,40)(H,34,37,41)(H,35,38,42)/t23-/m0/s1
• InChIKey: RNDYRCIGULYSLN-QHCPKHFHSA-N
• XLogP: 3.92
• TPSA: 184.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.87
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[tris(2H-triazol-4-yl)methyl]triazol-1-yl]propyl (3S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate?

The IUPAC name of 3-[4-[tris(2H-triazol-4-yl)methyl]triazol-1-yl]propyl (3S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate (CID 153467316) is 3-[4-[tris(2H-triazol-4-yl)methyl]triazol-1-yl]propyl (3S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate.

What is the SMILES notation for 3-[4-[tris(2H-triazol-4-yl)methyl]triazol-1-yl]propyl (3S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate?

The canonical SMILES for 3-[4-[tris(2H-triazol-4-yl)methyl]triazol-1-yl]propyl (3S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate is Cc1ccsc1C(=CCCN1CCC[C@H](C(=O)OCCCn2cc(C(c3cn[nH]n3)(c3cn[nH]n3)c3cn[nH]n3)nn2)C1)c1sccc1C.

What is the InChIKey of 3-[4-[tris(2H-triazol-4-yl)methyl]triazol-1-yl]propyl (3S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate?

The InChIKey is RNDYRCIGULYSLN-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H37N13O2S2/c1-21-8-14-48-29(21)24(30-22(2)9-15-49-30)7-4-11-44-10-3-6-23(19-44)31(46)47-13-5-12-45-20-28(39-43-45)32(25-16-33-40-36-25,26-17-34-41-37-26)27-18-35-42-38-27/h7-9,14-18,20,23H,3-6,10-13,19H2,1-2H3,(H,33,36,40)(H,34,37,41)(H,35,38,42)/t23-/m0/s1.

What are the key properties of 3-[4-[tris(2H-triazol-4-yl)methyl]triazol-1-yl]propyl (3S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate?

3-[4-[tris(2H-triazol-4-yl)methyl]triazol-1-yl]propyl (3S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate has a molecular weight of 699.87 g/mol, XLogP of 3.92, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[tris(2H-triazol-4-yl)methyl]triazol-1-yl]propyl (3S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 153467316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).