4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol

C₂₆H₃₀N₄O₂S — CID 155905549

About 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol

4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 155905549) has the molecular formula C₂₆H₃₀N₄O₂S and a molecular weight of 462.62 g/mol. Its IUPAC name is 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
• PubChem CID: 155905549
• Molecular Formula: C₂₆H₃₀N₄O₂S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.21
• IUPAC Name: 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
• SMILES: CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(C)O)c4)c3)s2)CC1
• InChI: InChI=1S/C26H30N4O2S/c1-26(2,31)10-7-18-5-4-6-19(13-18)17-32-22-14-21(15-28-24(22)27)23-16-29-25(33-23)20-8-11-30(3)12-9-20/h4-6,13-16,20,31H,8-9,11-12,17H2,1-3H3,(H2,27,28)
• InChIKey: BJNWUKRWOQERPQ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol (CID 155905549) is 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol.

What is the SMILES notation for 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?

The canonical SMILES for 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(C)O)c4)c3)s2)CC1.

What is the InChIKey of 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?

The InChIKey is BJNWUKRWOQERPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-26(2,31)10-7-18-5-4-6-19(13-18)17-32-22-14-21(15-28-24(22)27)23-16-29-25(33-23)20-8-11-30(3)12-9-20/h4-6,13-16,20,31H,8-9,11-12,17H2,1-3H3,(H2,27,28).

What are the key properties of 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?

4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 462.62 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 155905549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155905549 — identifiers, structure, computed properties (public domain)

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