(2S)-1-(tert-butylamino)-1,1,3,3-tetradeuterio-3-[[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol

C13H24N4O3S — CID 52917724

About (2S)-1-(tert-butylamino)-1,1,3,3-tetradeuterio-3-[[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol

(2S)-1-(tert-butylamino)-1,1,3,3-tetradeuterio-3-[[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol (PubChem CID 52917724) has the molecular formula C13H24N4O3S and a molecular weight of 328.50 g/mol. Its IUPAC name is (2S)-1-(tert-butylamino)-1,1,3,3-tetradeuterio-3-[[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-(tert-butylamino)-1,1,3,3-tetradeuterio-3-[[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol
• PubChem CID: 52917724
• Molecular Formula: C13H24N4O3S
• Molecular Weight: 328.50 g/mol
• Exact Mass: 328.23
• IUPAC Name: (2S)-1-(tert-butylamino)-1,1,3,3-tetradeuterio-3-[[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol
• SMILES: [2H]C([2H])(NC(C)(C)C)[C@H](O)C([2H])([2H])Oc1nsnc1N1C([2H])([2H])C([2H])([2H])OC([2H])([2H])C1([2H])[2H]
• InChI: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1/i4D2,5D2,6D2,7D2,8D2,9D2
• InChIKey: BLJRIMJGRPQVNF-RQQTYISESA-N
• XLogP: 0.50
• TPSA: 79.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.50
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(tert-butylamino)-1,1,3,3-tetradeuterio-3-[[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol?

The IUPAC name of (2S)-1-(tert-butylamino)-1,1,3,3-tetradeuterio-3-[[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol (CID 52917724) is (2S)-1-(tert-butylamino)-1,1,3,3-tetradeuterio-3-[[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol.

What is the SMILES notation for (2S)-1-(tert-butylamino)-1,1,3,3-tetradeuterio-3-[[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol?

The canonical SMILES for (2S)-1-(tert-butylamino)-1,1,3,3-tetradeuterio-3-[[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol is [2H]C([2H])(NC(C)(C)C)[C@H](O)C([2H])([2H])Oc1nsnc1N1C([2H])([2H])C([2H])([2H])OC([2H])([2H])C1([2H])[2H].

What is the InChIKey of (2S)-1-(tert-butylamino)-1,1,3,3-tetradeuterio-3-[[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol?

The InChIKey is BLJRIMJGRPQVNF-RQQTYISESA-N. The full InChI is InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1/i4D2,5D2,6D2,7D2,8D2,9D2.

What are the key properties of (2S)-1-(tert-butylamino)-1,1,3,3-tetradeuterio-3-[[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol?

(2S)-1-(tert-butylamino)-1,1,3,3-tetradeuterio-3-[[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol has a molecular weight of 328.50 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(tert-butylamino)-1,1,3,3-tetradeuterio-3-[[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol is sourced from PubChem (CID 52917724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).