3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(2S)-thiomorpholin-2-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]methyl]pent-1-yn-3-ol

C21H27N7O3S — CID 87730643

About 3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(2S)-thiomorpholin-2-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]methyl]pent-1-yn-3-ol

3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(2S)-thiomorpholin-2-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]methyl]pent-1-yn-3-ol (PubChem CID 87730643) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(2S)-thiomorpholin-2-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]methyl]pent-1-yn-3-ol.

Molecular Properties

• Compound Name: 3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(2S)-thiomorpholin-2-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]methyl]pent-1-yn-3-ol
• PubChem CID: 87730643
• Molecular Formula: C21H27N7O3S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.19
• IUPAC Name: 3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(2S)-thiomorpholin-2-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]methyl]pent-1-yn-3-ol
• SMILES: C#CC(O)(CC)Cc1ncc(OC[C@@H]2CNCCS2)c2c1nc(-c1nonc1N)n2CC
• InChI: InChI=1S/C21H27N7O3S/c1-4-21(29,5-2)9-14-16-18(15(11-24-14)30-12-13-10-23-7-8-32-13)28(6-3)20(25-16)17-19(22)27-31-26-17/h1,11,13,23,29H,5-10,12H2,2-3H3,(H2,22,27)/t13-,21?/m0/s1
• InChIKey: GOHYHURQVDVCOQ-JRTLGTJJSA-N
• XLogP: 1.48
• TPSA: 137.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(2S)-thiomorpholin-2-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]methyl]pent-1-yn-3-ol?

The IUPAC name of 3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(2S)-thiomorpholin-2-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]methyl]pent-1-yn-3-ol (CID 87730643) is 3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(2S)-thiomorpholin-2-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]methyl]pent-1-yn-3-ol.

What is the SMILES notation for 3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(2S)-thiomorpholin-2-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]methyl]pent-1-yn-3-ol?

The canonical SMILES for 3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(2S)-thiomorpholin-2-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]methyl]pent-1-yn-3-ol is C#CC(O)(CC)Cc1ncc(OC[C@@H]2CNCCS2)c2c1nc(-c1nonc1N)n2CC.

What is the InChIKey of 3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(2S)-thiomorpholin-2-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]methyl]pent-1-yn-3-ol?

The InChIKey is GOHYHURQVDVCOQ-JRTLGTJJSA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-4-21(29,5-2)9-14-16-18(15(11-24-14)30-12-13-10-23-7-8-32-13)28(6-3)20(25-16)17-19(22)27-31-26-17/h1,11,13,23,29H,5-10,12H2,2-3H3,(H2,22,27)/t13-,21?/m0/s1.

What are the key properties of 3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(2S)-thiomorpholin-2-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]methyl]pent-1-yn-3-ol?

3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(2S)-thiomorpholin-2-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]methyl]pent-1-yn-3-ol has a molecular weight of 457.56 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(2S)-thiomorpholin-2-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]methyl]pent-1-yn-3-ol is sourced from PubChem (CID 87730643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).