1-cyclopropyl-3-[[3-[3-fluoro-4-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea

C24H28FN5O5S — CID 85136315

About 1-cyclopropyl-3-[[3-[3-fluoro-4-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea

1-cyclopropyl-3-[[3-[3-fluoro-4-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea (PubChem CID 85136315) has the molecular formula C24H28FN5O5S and a molecular weight of 517.58 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[3-[3-fluoro-4-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[[3-[3-fluoro-4-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea
• PubChem CID: 85136315
• Molecular Formula: C24H28FN5O5S
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.18
• IUPAC Name: 1-cyclopropyl-3-[[3-[3-fluoro-4-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea
• SMILES: O=C1OC(CNC(=S)NC2CC2)CN1c1ccc(C2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c(F)c1
• InChI: InChI=1S/C24H28FN5O5S/c25-21-11-17(29-14-19(35-24(29)31)12-26-23(36)27-16-1-2-16)3-5-20(21)15-7-9-28(10-8-15)13-18-4-6-22(34-18)30(32)33/h3-6,11,15-16,19H,1-2,7-10,12-14H2,(H2,26,27,36)
• InChIKey: ITVBFQCMZMRJQF-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 113.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[3-[3-fluoro-4-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea?

The IUPAC name of 1-cyclopropyl-3-[[3-[3-fluoro-4-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea (CID 85136315) is 1-cyclopropyl-3-[[3-[3-fluoro-4-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea.

What is the SMILES notation for 1-cyclopropyl-3-[[3-[3-fluoro-4-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea?

The canonical SMILES for 1-cyclopropyl-3-[[3-[3-fluoro-4-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea is O=C1OC(CNC(=S)NC2CC2)CN1c1ccc(C2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c(F)c1.

What is the InChIKey of 1-cyclopropyl-3-[[3-[3-fluoro-4-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea?

The InChIKey is ITVBFQCMZMRJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O5S/c25-21-11-17(29-14-19(35-24(29)31)12-26-23(36)27-16-1-2-16)3-5-20(21)15-7-9-28(10-8-15)13-18-4-6-22(34-18)30(32)33/h3-6,11,15-16,19H,1-2,7-10,12-14H2,(H2,26,27,36).

What are the key properties of 1-cyclopropyl-3-[[3-[3-fluoro-4-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea?

1-cyclopropyl-3-[[3-[3-fluoro-4-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea has a molecular weight of 517.58 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[[3-[3-fluoro-4-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea is sourced from PubChem (CID 85136315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).