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

C21H30N4O4S — CID 23277168

IUPAC[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC(CNC(C)(C)C)COc1nsnc1N1CCOCC1
InChIInChI=1S/C21H30N4O4S/c1-15-7-5-6-8-17(15)20(26)29-16(13-22-21(2,3)4)14-28-19-18(23-30-24-19)25-9-11-27-12-10-25/h5-8,16,22H,9-14H2,1-4H3
InChIKeyOVGAKESXIDJBFI-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.68
Rot. Bonds8

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

[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-methylbenzoate (PubChem CID 23277168) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is [1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-methylbenzoate
PubChem CID23277168
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC(CNC(C)(C)C)COc1nsnc1N1CCOCC1
InChIInChI=1S/C21H30N4O4S/c1-15-7-5-6-8-17(15)20(26)29-16(13-22-21(2,3)4)14-28-19-18(23-30-24-19)25-9-11-27-12-10-25/h5-8,16,22H,9-14H2,1-4H3
InChIKeyOVGAKESXIDJBFI-UHFFFAOYSA-N
XLogP2.68
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-methylbenzoate?
The IUPAC name of [1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-methylbenzoate (CID 23277168) is [1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-methylbenzoate.
What is the SMILES notation for [1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-methylbenzoate?
The canonical SMILES for [1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-methylbenzoate is Cc1ccccc1C(=O)OC(CNC(C)(C)C)COc1nsnc1N1CCOCC1.
What is the InChIKey of [1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-methylbenzoate?
The InChIKey is OVGAKESXIDJBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-15-7-5-6-8-17(15)20(26)29-16(13-22-21(2,3)4)14-28-19-18(23-30-24-19)25-9-11-27-12-10-25/h5-8,16,22H,9-14H2,1-4H3.
What are the key properties of [1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-methylbenzoate?
[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-methylbenzoate has a molecular weight of 434.56 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-methylbenzoate is sourced from PubChem (CID 23277168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).