(2S)-1-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]-3-[[4-(3,3,5,5-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol

C13H24N4O3S — CID 58222759

About (2S)-1-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]-3-[[4-(3,3,5,5-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol

(2S)-1-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]-3-[[4-(3,3,5,5-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol (PubChem CID 58222759) has the molecular formula C13H24N4O3S and a molecular weight of 326.49 g/mol. Its IUPAC name is (2S)-1-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]-3-[[4-(3,3,5,5-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]-3-[[4-(3,3,5,5-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol
• PubChem CID: 58222759
• Molecular Formula: C13H24N4O3S
• Molecular Weight: 326.49 g/mol
• Exact Mass: 326.22
• IUPAC Name: (2S)-1-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]-3-[[4-(3,3,5,5-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol
• SMILES: [2H]C1([2H])COCC([2H])([2H])N1c1nsnc1OC[C@@H](O)CNC(C)(C([2H])([2H])[2H])C([2H])([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/i1D3,2D3,4D2,5D2
• InChIKey: BLJRIMJGRPQVNF-BXJNQWIYSA-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	326.49
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-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]-3-[[4-(3,3,5,5-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol?

The IUPAC name of (2S)-1-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]-3-[[4-(3,3,5,5-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol (CID 58222759) is (2S)-1-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]-3-[[4-(3,3,5,5-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol.

What is the SMILES notation for (2S)-1-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]-3-[[4-(3,3,5,5-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol?

The canonical SMILES for (2S)-1-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]-3-[[4-(3,3,5,5-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol is [2H]C1([2H])COCC([2H])([2H])N1c1nsnc1OC[C@@H](O)CNC(C)(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of (2S)-1-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]-3-[[4-(3,3,5,5-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol?

The InChIKey is BLJRIMJGRPQVNF-BXJNQWIYSA-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/i1D3,2D3,4D2,5D2.

What are the key properties of (2S)-1-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]-3-[[4-(3,3,5,5-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol?

(2S)-1-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]-3-[[4-(3,3,5,5-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol has a molecular weight of 326.49 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-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]-3-[[4-(3,3,5,5-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol is sourced from PubChem (CID 58222759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).