N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C21H22FN5O4S — CID 66548813

About N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 66548813) has the molecular formula C21H22FN5O4S and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 66548813
• Molecular Formula: C21H22FN5O4S
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.14
• IUPAC Name: N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3C=NN(Cc4csc(C=O)c4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C21H22FN5O4S/c1-14(29)23-8-17-10-27(21(30)31-17)16-2-3-20(19(22)7-16)25-4-5-26(24-13-25)9-15-6-18(11-28)32-12-15/h2-3,6-7,11-13,17H,4-5,8-10H2,1H3,(H,23,29)/t17-/m0/s1
• InChIKey: TWFNQFKXUVFGMA-KRWDZBQOSA-N
• XLogP: 2.43
• TPSA: 94.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 66548813) is N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3C=NN(Cc4csc(C=O)c4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is TWFNQFKXUVFGMA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22FN5O4S/c1-14(29)23-8-17-10-27(21(30)31-17)16-2-3-20(19(22)7-16)25-4-5-26(24-13-25)9-15-6-18(11-28)32-12-15/h2-3,6-7,11-13,17H,4-5,8-10H2,1H3,(H,23,29)/t17-/m0/s1.

What are the key properties of N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 459.50 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 66548813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).