N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]propanethioamide

C18H18N6O2S — CID 54586448

About N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]propanethioamide

N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]propanethioamide (PubChem CID 54586448) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]propanethioamide.

Molecular Properties

• Compound Name: N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]propanethioamide
• PubChem CID: 54586448
• Molecular Formula: C18H18N6O2S
• Molecular Weight: 382.45 g/mol
• Exact Mass: 382.12
• IUPAC Name: N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]propanethioamide
• SMILES: CCC(=S)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1
• InChI: InChI=1S/C18H18N6O2S/c1-2-15(27)20-10-14-11-24(18(25)26-14)13-6-4-12(5-7-13)16-21-22-17-19-8-3-9-23(16)17/h3-9,14H,2,10-11H2,1H3,(H,20,27)/t14-/m0/s1
• InChIKey: WIPUVGXMPJCMDN-AWEZNQCLSA-N
• XLogP: 2.44
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.45
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]propanethioamide?

The IUPAC name of N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]propanethioamide (CID 54586448) is N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]propanethioamide.

What is the SMILES notation for N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]propanethioamide?

The canonical SMILES for N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]propanethioamide is CCC(=S)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1.

What is the InChIKey of N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]propanethioamide?

The InChIKey is WIPUVGXMPJCMDN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-2-15(27)20-10-14-11-24(18(25)26-14)13-6-4-12(5-7-13)16-21-22-17-19-8-3-9-23(16)17/h3-9,14H,2,10-11H2,1H3,(H,20,27)/t14-/m0/s1.

What are the key properties of N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]propanethioamide?

N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]propanethioamide has a molecular weight of 382.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]propanethioamide is sourced from PubChem (CID 54586448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).