4-[4-[2-[2-amino-5-[2-(1-deuteriopiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]ethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol

C25H29N5OS — CID 170533302

About 4-[4-[2-[2-amino-5-[2-(1-deuteriopiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]ethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol

4-[4-[2-[2-amino-5-[2-(1-deuteriopiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]ethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol (PubChem CID 170533302) has the molecular formula C25H29N5OS and a molecular weight of 448.61 g/mol. Its IUPAC name is 4-[4-[2-[2-amino-5-[2-(1-deuteriopiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]ethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[4-[2-[2-amino-5-[2-(1-deuteriopiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]ethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol
• PubChem CID: 170533302
• Molecular Formula: C25H29N5OS
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.22
• IUPAC Name: 4-[4-[2-[2-amino-5-[2-(1-deuteriopiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]ethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol
• SMILES: [2H]N1CCC(c2ncc(-c3cnc(N)c(CCc4ccnc(C#CC(C)(C)O)c4)c3)s2)CC1
• InChI: InChI=1S/C25H29N5OS/c1-25(2,31)9-5-21-13-17(6-12-28-21)3-4-19-14-20(15-29-23(19)26)22-16-30-24(32-22)18-7-10-27-11-8-18/h6,12-16,18,27,31H,3-4,7-8,10-11H2,1-2H3,(H2,26,29)/i/hD
• InChIKey: OZIRGSGPXBWTCS-DYCDLGHISA-N
• XLogP: 3.56
• TPSA: 96.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-[2-amino-5-[2-(1-deuteriopiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]ethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol (CID 170533302) is 4-[4-[2-[2-amino-5-[2-(1-deuteriopiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]ethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol.

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

The canonical SMILES for 4-[4-[2-[2-amino-5-[2-(1-deuteriopiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]ethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol is [2H]N1CCC(c2ncc(-c3cnc(N)c(CCc4ccnc(C#CC(C)(C)O)c4)c3)s2)CC1.

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

The InChIKey is OZIRGSGPXBWTCS-DYCDLGHISA-N. The full InChI is InChI=1S/C25H29N5OS/c1-25(2,31)9-5-21-13-17(6-12-28-21)3-4-19-14-20(15-29-23(19)26)22-16-30-24(32-22)18-7-10-27-11-8-18/h6,12-16,18,27,31H,3-4,7-8,10-11H2,1-2H3,(H2,26,29)/i/hD.

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

4-[4-[2-[2-amino-5-[2-(1-deuteriopiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]ethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol has a molecular weight of 448.61 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[2-amino-5-[2-(1-deuteriopiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]ethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 170533302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).