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

C21H31N5O7S — CID 89207825

IUPAC[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate
SMILESCC(C)(C)NCC(COc1nsnc1N1CCOCC1)OC(=O)c1ccc(CON(O)O)cc1
InChIInChI=1S/C21H31N5O7S/c1-21(2,3)22-12-17(14-31-19-18(23-34-24-19)25-8-10-30-11-9-25)33-20(27)16-6-4-15(5-7-16)13-32-26(28)29/h4-7,17,22,28-29H,8-14H2,1-3H3
InChIKeyFRLNHLMBFJXKDN-UHFFFAOYSA-N
MW497.57 g/mol
LogP1.88
Rot. Bonds11

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

[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate (PubChem CID 89207825) has the molecular formula C21H31N5O7S and a molecular weight of 497.57 g/mol. Its IUPAC name is [1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate
PubChem CID89207825
Molecular FormulaC21H31N5O7S
Molecular Weight497.57 g/mol
Exact Mass497.19
IUPAC Name[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate
SMILESCC(C)(C)NCC(COc1nsnc1N1CCOCC1)OC(=O)c1ccc(CON(O)O)cc1
InChIInChI=1S/C21H31N5O7S/c1-21(2,3)22-12-17(14-31-19-18(23-34-24-19)25-8-10-30-11-9-25)33-20(27)16-6-4-15(5-7-16)13-32-26(28)29/h4-7,17,22,28-29H,8-14H2,1-3H3
InChIKeyFRLNHLMBFJXKDN-UHFFFAOYSA-N
XLogP1.88
TPSA138.74 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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] 4-[(dihydroxyamino)oxymethyl]benzoate?
The IUPAC name of [1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate (CID 89207825) is [1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate.
What is the SMILES notation for [1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate?
The canonical SMILES for [1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate is CC(C)(C)NCC(COc1nsnc1N1CCOCC1)OC(=O)c1ccc(CON(O)O)cc1.
What is the InChIKey of [1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate?
The InChIKey is FRLNHLMBFJXKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O7S/c1-21(2,3)22-12-17(14-31-19-18(23-34-24-19)25-8-10-30-11-9-25)33-20(27)16-6-4-15(5-7-16)13-32-26(28)29/h4-7,17,22,28-29H,8-14H2,1-3H3.
What are the key properties of [1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate?
[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate has a molecular weight of 497.57 g/mol, XLogP of 1.88, 11 rotatable bonds, 3 hydrogen bond donors, and 13 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] 4-[(dihydroxyamino)oxymethyl]benzoate is sourced from PubChem (CID 89207825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).