1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone

C21H26ClN3O4S — CID 125009831

About 1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone

1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone (PubChem CID 125009831) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is 1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone
• PubChem CID: 125009831
• Molecular Formula: C21H26ClN3O4S
• Molecular Weight: 451.98 g/mol
• Exact Mass: 451.13
• IUPAC Name: 1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone
• SMILES: O=C(CN1CCCCS1(=O)=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1
• InChI: InChI=1S/C21H26ClN3O4S/c22-19-8-2-1-6-16(19)12-18-13-23-21(29-18)17-7-5-9-24(14-17)20(26)15-25-10-3-4-11-30(25,27)28/h1-2,6,8,13,17H,3-5,7,9-12,14-15H2/t17-/m0/s1
• InChIKey: VFDHKDQFDUHMQY-KRWDZBQOSA-N
• XLogP: 3.05
• TPSA: 83.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.98
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone?

The IUPAC name of 1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone (CID 125009831) is 1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone.

What is the SMILES notation for 1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone?

The canonical SMILES for 1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone is O=C(CN1CCCCS1(=O)=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1.

What is the InChIKey of 1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone?

The InChIKey is VFDHKDQFDUHMQY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c22-19-8-2-1-6-16(19)12-18-13-23-21(29-18)17-7-5-9-24(14-17)20(26)15-25-10-3-4-11-30(25,27)28/h1-2,6,8,13,17H,3-5,7,9-12,14-15H2/t17-/m0/s1.

What are the key properties of 1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone?

1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone has a molecular weight of 451.98 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone is sourced from PubChem (CID 125009831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).