[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

C20H25N3O7S — CID 2116405

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)Nc1cc(C)on1
InChIInChI=1S/C20H25N3O7S/c1-14-11-18(22-30-14)21-19(24)13-29-20(25)16-12-15(7-8-17(16)28-2)31(26,27)23-9-5-3-4-6-10-23/h7-8,11-12H,3-6,9-10,13H2,1-2H3,(H,21,22,24)
InChIKeyCUNDGZSDJBQJCY-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.35
Rot. Bonds7

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 2116405) has the molecular formula C20H25N3O7S and a molecular weight of 451.50 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID2116405
Molecular FormulaC20H25N3O7S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)Nc1cc(C)on1
InChIInChI=1S/C20H25N3O7S/c1-14-11-18(22-30-14)21-19(24)13-29-20(25)16-12-15(7-8-17(16)28-2)31(26,27)23-9-5-3-4-6-10-23/h7-8,11-12H,3-6,9-10,13H2,1-2H3,(H,21,22,24)
InChIKeyCUNDGZSDJBQJCY-UHFFFAOYSA-N
XLogP2.35
TPSA128.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (CID 2116405) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)Nc1cc(C)on1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is CUNDGZSDJBQJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O7S/c1-14-11-18(22-30-14)21-19(24)13-29-20(25)16-12-15(7-8-17(16)28-2)31(26,27)23-9-5-3-4-6-10-23/h7-8,11-12H,3-6,9-10,13H2,1-2H3,(H,21,22,24).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 451.50 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 2116405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).