[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

C18H21N3O8S — CID 2115688

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H21N3O8S/c1-12-9-16(20-29-12)19-17(22)11-28-18(23)13-3-4-14(26-2)15(10-13)30(24,25)21-5-7-27-8-6-21/h3-4,9-10H,5-8,11H2,1-2H3,(H,19,20,22)
InChIKeyBUQATAJSIFLFAW-UHFFFAOYSA-N
MW439.45 g/mol
LogP0.81
Rot. Bonds7

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2115688) has the molecular formula C18H21N3O8S and a molecular weight of 439.45 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2115688
Molecular FormulaC18H21N3O8S
Molecular Weight439.45 g/mol
Exact Mass439.10
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H21N3O8S/c1-12-9-16(20-29-12)19-17(22)11-28-18(23)13-3-4-14(26-2)15(10-13)30(24,25)21-5-7-27-8-6-21/h3-4,9-10H,5-8,11H2,1-2H3,(H,19,20,22)
InChIKeyBUQATAJSIFLFAW-UHFFFAOYSA-N
XLogP0.81
TPSA137.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 2115688) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is BUQATAJSIFLFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O8S/c1-12-9-16(20-29-12)19-17(22)11-28-18(23)13-3-4-14(26-2)15(10-13)30(24,25)21-5-7-27-8-6-21/h3-4,9-10H,5-8,11H2,1-2H3,(H,19,20,22).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 439.45 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2115688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).