(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate

C13H13N3O3S — CID 674516

IUPAC(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate
SMILESO=C(Oc1nsnc1N1CCOCC1)c1ccccc1
InChIInChI=1S/C13H13N3O3S/c17-13(10-4-2-1-3-5-10)19-12-11(14-20-15-12)16-6-8-18-9-7-16/h1-5H,6-9H2
InChIKeyRQOPSFJRTNGANZ-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.59
Rot. Bonds3

About (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate

(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate (PubChem CID 674516) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate.

Molecular Properties

Compound Name(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate
PubChem CID674516
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate
SMILESO=C(Oc1nsnc1N1CCOCC1)c1ccccc1
InChIInChI=1S/C13H13N3O3S/c17-13(10-4-2-1-3-5-10)19-12-11(14-20-15-12)16-6-8-18-9-7-16/h1-5H,6-9H2
InChIKeyRQOPSFJRTNGANZ-UHFFFAOYSA-N
XLogP1.59
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(Benzyloxy)-1,2,5-thiadiazol-3-yl]morpholine
CID 1088923
(Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate
CID 45267146
2-[(4-Morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-1-phenylethanone
CID 6623823
2-Fluorobenzyl 4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl ether
CID 16643986
4-[4-[(4-Fluorophenyl)methoxy]-1,2,5-thiadiazol-3-yl]morpholine
CID 43949536
4-[4-[(3-Fluorophenyl)methoxy]-1,2,5-thiadiazol-3-yl]morpholine
CID 43949553
[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate
CID 45267147
4-[4-[(4-Methylphenyl)methoxy]-1,2,5-thiadiazol-3-yl]morpholine
CID 1506377
[1-(Tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-methylbenzoate
CID 23277168
[1-(Tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate
CID 56667371
[1-(Tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 4-[(dihydroxyamino)oxymethyl]benzoate
CID 89207825
3-[(3-Methylphenyl)methoxy]-4-morpholin-4-yl-1,2,5-thiadiazole
CID 16643985

Frequently Asked Questions

What is the IUPAC name of (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate?
The IUPAC name of (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate (CID 674516) is (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate.
What is the SMILES notation for (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate?
The canonical SMILES for (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate is O=C(Oc1nsnc1N1CCOCC1)c1ccccc1.
What is the InChIKey of (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate?
The InChIKey is RQOPSFJRTNGANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c17-13(10-4-2-1-3-5-10)19-12-11(14-20-15-12)16-6-8-18-9-7-16/h1-5H,6-9H2.
What are the key properties of (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate?
(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate has a molecular weight of 291.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate is sourced from PubChem (CID 674516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).