2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-(3-methylbutyl)acetamide

C21H31N3O5S — CID 53124862

About 2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-(3-methylbutyl)acetamide

2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-(3-methylbutyl)acetamide (PubChem CID 53124862) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is 2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-(3-methylbutyl)acetamide
• PubChem CID: 53124862
• Molecular Formula: C21H31N3O5S
• Molecular Weight: 437.56 g/mol
• Exact Mass: 437.20
• IUPAC Name: 2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-(3-methylbutyl)acetamide
• SMILES: CCn1c(=O)oc2cc(S(=O)(=O)N3CCC(CC(=O)NCCC(C)C)CC3)ccc21
• InChI: InChI=1S/C21H31N3O5S/c1-4-24-18-6-5-17(14-19(18)29-21(24)26)30(27,28)23-11-8-16(9-12-23)13-20(25)22-10-7-15(2)3/h5-6,14-16H,4,7-13H2,1-3H3,(H,22,25)
• InChIKey: FPSCUUJTGKRFNB-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 101.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.56
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-(3-methylbutyl)acetamide?

The IUPAC name of 2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-(3-methylbutyl)acetamide (CID 53124862) is 2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-(3-methylbutyl)acetamide.

What is the SMILES notation for 2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-(3-methylbutyl)acetamide?

The canonical SMILES for 2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-(3-methylbutyl)acetamide is CCn1c(=O)oc2cc(S(=O)(=O)N3CCC(CC(=O)NCCC(C)C)CC3)ccc21.

What is the InChIKey of 2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-(3-methylbutyl)acetamide?

The InChIKey is FPSCUUJTGKRFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-4-24-18-6-5-17(14-19(18)29-21(24)26)30(27,28)23-11-8-16(9-12-23)13-20(25)22-10-7-15(2)3/h5-6,14-16H,4,7-13H2,1-3H3,(H,22,25).

What are the key properties of 2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-(3-methylbutyl)acetamide?

2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 437.56 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 53124862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).