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

C13H24N4O3S — CID 58222768

IUPAC(2S)-3-(tert-butylamino)-1,1,2-trideuterio-1-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol
SMILES[2H]C1([2H])CN(c2nsnc2OC([2H])([2H])[C@@]([2H])(O)CNC(C)(C)C)CC([2H])([2H])O1
InChIInChI=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/i6D2,7D2,9D2,10D
InChIKeyBLJRIMJGRPQVNF-ZPUQTFNZSA-N
MW323.47 g/mol
LogP0.50
Rot. Bonds6

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

(2S)-3-(tert-butylamino)-1,1,2-trideuterio-1-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol (PubChem CID 58222768) has the molecular formula C13H24N4O3S and a molecular weight of 323.47 g/mol. Its IUPAC name is (2S)-3-(tert-butylamino)-1,1,2-trideuterio-1-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-3-(tert-butylamino)-1,1,2-trideuterio-1-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol
PubChem CID58222768
Molecular FormulaC13H24N4O3S
Molecular Weight323.47 g/mol
Exact Mass323.20
IUPAC Name(2S)-3-(tert-butylamino)-1,1,2-trideuterio-1-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol
SMILES[2H]C1([2H])CN(c2nsnc2OC([2H])([2H])[C@@]([2H])(O)CNC(C)(C)C)CC([2H])([2H])O1
InChIInChI=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/i6D2,7D2,9D2,10D
InChIKeyBLJRIMJGRPQVNF-ZPUQTFNZSA-N
XLogP0.50
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-(tert-butylamino)-1,1,2-trideuterio-1-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1,1,2-trideuterio-3-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]-1-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol
CID 58222795
(2S)-1-(tert-butylamino)-2-deuterio-3-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol
CID 58222749
(2S)-1,1-dideuterio-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol
CID 52917515
(2R)-1-(tert-butylamino)-2-deuterio-3-[[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol
CID 52917659
(2S)-1-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-3-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol
CID 52917514
(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
(2R)-1-(tert-butylamino)-1,1,2-trideuterio-3-[[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol
CID 52917725
(2S)-1-(tert-butylamino)-3-[[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol
CID 52917656
(2R)-2-deuterio-1-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
CID 52917136
(2S)-1-(tert-butylamino)-1,1,2-trideuterio-3-[[4-(3,3,5,5-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol
CID 58222790
2-methyl-N-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]propan-2-amine
CID 126710401
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(tert-butylamino)-1,1,2-trideuterio-1-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol?
The IUPAC name of (2S)-3-(tert-butylamino)-1,1,2-trideuterio-1-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol (CID 58222768) is (2S)-3-(tert-butylamino)-1,1,2-trideuterio-1-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol.
What is the SMILES notation for (2S)-3-(tert-butylamino)-1,1,2-trideuterio-1-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol?
The canonical SMILES for (2S)-3-(tert-butylamino)-1,1,2-trideuterio-1-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol is [2H]C1([2H])CN(c2nsnc2OC([2H])([2H])[C@@]([2H])(O)CNC(C)(C)C)CC([2H])([2H])O1.
What is the InChIKey of (2S)-3-(tert-butylamino)-1,1,2-trideuterio-1-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol?
The InChIKey is BLJRIMJGRPQVNF-ZPUQTFNZSA-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/i6D2,7D2,9D2,10D.
What are the key properties of (2S)-3-(tert-butylamino)-1,1,2-trideuterio-1-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol?
(2S)-3-(tert-butylamino)-1,1,2-trideuterio-1-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol has a molecular weight of 323.47 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)-3-(tert-butylamino)-1,1,2-trideuterio-1-[[4-(2,2,6,6-tetradeuteriomorpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol is sourced from PubChem (CID 58222768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).