(5R)-5-(azidomethyl)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-2-one

C18H21F2N5O4S — CID 146310344

About (5R)-5-(azidomethyl)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-2-one

(5R)-5-(azidomethyl)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 146310344) has the molecular formula C18H21F2N5O4S and a molecular weight of 441.46 g/mol. Its IUPAC name is (5R)-5-(azidomethyl)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-(azidomethyl)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-2-one
• PubChem CID: 146310344
• Molecular Formula: C18H21F2N5O4S
• Molecular Weight: 441.46 g/mol
• Exact Mass: 441.13
• IUPAC Name: (5R)-5-(azidomethyl)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-2-one
• SMILES: [N-]=[N+]=NC[C@H]1CN(c2cc(F)c(N3CCC(C4CS(=O)(=O)C4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C18H21F2N5O4S/c19-15-5-13(25-8-14(7-22-23-21)29-18(25)26)6-16(20)17(15)24-3-1-11(2-4-24)12-9-30(27,28)10-12/h5-6,11-12,14H,1-4,7-10H2/t14-/m0/s1
• InChIKey: VDPYSIDTQFVHCD-AWEZNQCLSA-N
• XLogP: 2.86
• TPSA: 115.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.46
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(azidomethyl)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-2-one?

The IUPAC name of (5R)-5-(azidomethyl)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-2-one (CID 146310344) is (5R)-5-(azidomethyl)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (5R)-5-(azidomethyl)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (5R)-5-(azidomethyl)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-2-one is [N-]=[N+]=NC[C@H]1CN(c2cc(F)c(N3CCC(C4CS(=O)(=O)C4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of (5R)-5-(azidomethyl)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-2-one?

The InChIKey is VDPYSIDTQFVHCD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21F2N5O4S/c19-15-5-13(25-8-14(7-22-23-21)29-18(25)26)6-16(20)17(15)24-3-1-11(2-4-24)12-9-30(27,28)10-12/h5-6,11-12,14H,1-4,7-10H2/t14-/m0/s1.

What are the key properties of (5R)-5-(azidomethyl)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-2-one?

(5R)-5-(azidomethyl)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 441.46 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(azidomethyl)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 146310344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).