1-[(3S)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]ethanone

C20H32BN3O3S — CID 99884279

About 1-[(3S)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]ethanone

1-[(3S)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]ethanone (PubChem CID 99884279) has the molecular formula C20H32BN3O3S and a molecular weight of 405.37 g/mol. Its IUPAC name is 1-[(3S)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]ethanone
• PubChem CID: 99884279
• Molecular Formula: C20H32BN3O3S
• Molecular Weight: 405.37 g/mol
• Exact Mass: 405.23
• IUPAC Name: 1-[(3S)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC[C@@H](CCCSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
• InChI: InChI=1S/C20H32BN3O3S/c1-15(25)24-10-6-8-16(14-24)9-7-11-28-18-22-12-17(13-23-18)21-26-19(2,3)20(4,5)27-21/h12-13,16H,6-11,14H2,1-5H3/t16-/m0/s1
• InChIKey: MJKAFBCPURINMN-INIZCTEOSA-N
• XLogP: 2.91
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.37
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[(3S)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]ethanone (CID 99884279) is 1-[(3S)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3S)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[(3S)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@@H](CCCSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1.

What is the InChIKey of 1-[(3S)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]ethanone?

The InChIKey is MJKAFBCPURINMN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H32BN3O3S/c1-15(25)24-10-6-8-16(14-24)9-7-11-28-18-22-12-17(13-23-18)21-26-19(2,3)20(4,5)27-21/h12-13,16H,6-11,14H2,1-5H3/t16-/m0/s1.

What are the key properties of 1-[(3S)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]ethanone?

1-[(3S)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]ethanone has a molecular weight of 405.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 99884279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).