N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-morpholin-4-ylpropanethioamide

C23H25FN6O3S — CID 15958495

About N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-morpholin-4-ylpropanethioamide

N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-morpholin-4-ylpropanethioamide (PubChem CID 15958495) has the molecular formula C23H25FN6O3S and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-morpholin-4-ylpropanethioamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-morpholin-4-ylpropanethioamide
• PubChem CID: 15958495
• Molecular Formula: C23H25FN6O3S
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.17
• IUPAC Name: N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-morpholin-4-ylpropanethioamide
• SMILES: O=C1O[C@@H](CNC(=S)CCN2CCOCC2)CN1c1ccc(-n2nnc3ccccc32)c(F)c1
• InChI: InChI=1S/C23H25FN6O3S/c24-18-13-16(5-6-20(18)30-21-4-2-1-3-19(21)26-27-30)29-15-17(33-23(29)31)14-25-22(34)7-8-28-9-11-32-12-10-28/h1-6,13,17H,7-12,14-15H2,(H,25,34)/t17-/m0/s1
• InChIKey: QCEJQMZQUSDGDN-KRWDZBQOSA-N
• XLogP: 2.52
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-morpholin-4-ylpropanethioamide?

The IUPAC name of N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-morpholin-4-ylpropanethioamide (CID 15958495) is N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-morpholin-4-ylpropanethioamide.

What is the SMILES notation for N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-morpholin-4-ylpropanethioamide?

The canonical SMILES for N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-morpholin-4-ylpropanethioamide is O=C1O[C@@H](CNC(=S)CCN2CCOCC2)CN1c1ccc(-n2nnc3ccccc32)c(F)c1.

What is the InChIKey of N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-morpholin-4-ylpropanethioamide?

The InChIKey is QCEJQMZQUSDGDN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25FN6O3S/c24-18-13-16(5-6-20(18)30-21-4-2-1-3-19(21)26-27-30)29-15-17(33-23(29)31)14-25-22(34)7-8-28-9-11-32-12-10-28/h1-6,13,17H,7-12,14-15H2,(H,25,34)/t17-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-morpholin-4-ylpropanethioamide?

N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-morpholin-4-ylpropanethioamide has a molecular weight of 484.56 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-morpholin-4-ylpropanethioamide is sourced from PubChem (CID 15958495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).