1-[7-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C20H25N3O5S — CID 92893967

About 1-[7-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

1-[7-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 92893967) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-[7-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
• PubChem CID: 92893967
• Molecular Formula: C20H25N3O5S
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.15
• IUPAC Name: 1-[7-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
• SMILES: CC(=O)N1CCOc2cc(S(=O)(=O)N3CCC[C@H]3c3cc(C(C)C)on3)ccc21
• InChI: InChI=1S/C20H25N3O5S/c1-13(2)19-12-16(21-28-19)17-5-4-8-23(17)29(25,26)15-6-7-18-20(11-15)27-10-9-22(18)14(3)24/h6-7,11-13,17H,4-5,8-10H2,1-3H3/t17-/m0/s1
• InChIKey: UXHSGMXQJOEZGV-KRWDZBQOSA-N
• XLogP: 3.07
• TPSA: 92.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

The IUPAC name of 1-[7-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 92893967) is 1-[7-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

What is the SMILES notation for 1-[7-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

The canonical SMILES for 1-[7-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is CC(=O)N1CCOc2cc(S(=O)(=O)N3CCC[C@H]3c3cc(C(C)C)on3)ccc21.

What is the InChIKey of 1-[7-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

The InChIKey is UXHSGMXQJOEZGV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-13(2)19-12-16(21-28-19)17-5-4-8-23(17)29(25,26)15-6-7-18-20(11-15)27-10-9-22(18)14(3)24/h6-7,11-13,17H,4-5,8-10H2,1-3H3/t17-/m0/s1.

What are the key properties of 1-[7-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

1-[7-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 419.50 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 92893967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).