[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate

C20H28N4O4S — CID 45267147

IUPAC[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate
SMILESCC(C)(C)NC[C@@H](COc1nsnc1N1CCOCC1)OC(=O)c1ccccc1
InChIInChI=1S/C20H28N4O4S/c1-20(2,3)21-13-16(28-19(25)15-7-5-4-6-8-15)14-27-18-17(22-29-23-18)24-9-11-26-12-10-24/h4-8,16,21H,9-14H2,1-3H3/t16-/m0/s1
InChIKeyVILBCQNPLCIFQG-INIZCTEOSA-N
MW420.54 g/mol
LogP2.37
Rot. Bonds8

About [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate

[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate (PubChem CID 45267147) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate
PubChem CID45267147
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate
SMILESCC(C)(C)NC[C@@H](COc1nsnc1N1CCOCC1)OC(=O)c1ccccc1
InChIInChI=1S/C20H28N4O4S/c1-20(2,3)21-13-16(28-19(25)15-7-5-4-6-8-15)14-27-18-17(22-29-23-18)24-9-11-26-12-10-24/h4-8,16,21H,9-14H2,1-3H3/t16-/m0/s1
InChIKeyVILBCQNPLCIFQG-INIZCTEOSA-N
XLogP2.37
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate?
The IUPAC name of [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate (CID 45267147) is [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate is CC(C)(C)NC[C@@H](COc1nsnc1N1CCOCC1)OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate?
The InChIKey is VILBCQNPLCIFQG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-20(2,3)21-13-16(28-19(25)15-7-5-4-6-8-15)14-27-18-17(22-29-23-18)24-9-11-26-12-10-24/h4-8,16,21H,9-14H2,1-3H3/t16-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate?
[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate has a molecular weight of 420.54 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate is sourced from PubChem (CID 45267147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).