[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

C17H19ClN2O5S — CID 7644829

About [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 7644829) has the molecular formula C17H19ClN2O5S and a molecular weight of 398.87 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
• PubChem CID: 7644829
• Molecular Formula: C17H19ClN2O5S
• Molecular Weight: 398.87 g/mol
• Exact Mass: 398.07
• IUPAC Name: [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
• SMILES: CC(C)(C)c1cc(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)s2)on1
• InChI: InChI=1S/C17H19ClN2O5S/c1-17(2,3)12-8-15(25-20-12)19-14(22)9-24-16(23)7-4-10(21)11-5-6-13(18)26-11/h5-6,8H,4,7,9H2,1-3H3,(H,19,22)
• InChIKey: HCPYMDYLZMGROV-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 98.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.87
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?

The IUPAC name of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 7644829) is [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

What is the SMILES notation for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?

The canonical SMILES for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is CC(C)(C)c1cc(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)s2)on1.

What is the InChIKey of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?

The InChIKey is HCPYMDYLZMGROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5S/c1-17(2,3)12-8-15(25-20-12)19-14(22)9-24-16(23)7-4-10(21)11-5-6-13(18)26-11/h5-6,8H,4,7,9H2,1-3H3,(H,19,22).

What are the key properties of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?

[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 398.87 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 7644829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).