N-[[(5S)-3-[3-fluoro-4-[1-(1-methylpyrrole-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C23H25FN4O3S — CID 11248076

About N-[[(5S)-3-[3-fluoro-4-[1-(1-methylpyrrole-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[(5S)-3-[3-fluoro-4-[1-(1-methylpyrrole-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 11248076) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[1-(1-methylpyrrole-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3-fluoro-4-[1-(1-methylpyrrole-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• PubChem CID: 11248076
• Molecular Formula: C23H25FN4O3S
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.16
• IUPAC Name: N-[[(5S)-3-[3-fluoro-4-[1-(1-methylpyrrole-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• SMILES: CC(=S)NC[C@H]1CN(c2ccc(C3=CCN(C(=O)c4cccn4C)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C23H25FN4O3S/c1-15(32)25-13-18-14-28(23(30)31-18)17-5-6-19(20(24)12-17)16-7-10-27(11-8-16)22(29)21-4-3-9-26(21)2/h3-7,9,12,18H,8,10-11,13-14H2,1-2H3,(H,25,32)/t18-/m0/s1
• InChIKey: YSKOHHXCXDNDCH-SFHVURJKSA-N
• XLogP: 3.36
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[1-(1-methylpyrrole-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[1-(1-methylpyrrole-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 11248076) is N-[[(5S)-3-[3-fluoro-4-[1-(1-methylpyrrole-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[1-(1-methylpyrrole-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[1-(1-methylpyrrole-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NC[C@H]1CN(c2ccc(C3=CCN(C(=O)c4cccn4C)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[1-(1-methylpyrrole-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The InChIKey is YSKOHHXCXDNDCH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-15(32)25-13-18-14-28(23(30)31-18)17-5-6-19(20(24)12-17)16-7-10-27(11-8-16)22(29)21-4-3-9-26(21)2/h3-7,9,12,18H,8,10-11,13-14H2,1-2H3,(H,25,32)/t18-/m0/s1.

What are the key properties of N-[[(5S)-3-[3-fluoro-4-[1-(1-methylpyrrole-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

N-[[(5S)-3-[3-fluoro-4-[1-(1-methylpyrrole-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 456.54 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3-fluoro-4-[1-(1-methylpyrrole-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 11248076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).