N-[[(5S)-3-[3-fluoro-4-[4-[(E)-4-(4-methoxyphenyl)-4-oxobut-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C27H29FN4O5S — CID 10174919

About N-[[(5S)-3-[3-fluoro-4-[4-[(E)-4-(4-methoxyphenyl)-4-oxobut-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[(5S)-3-[3-fluoro-4-[4-[(E)-4-(4-methoxyphenyl)-4-oxobut-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 10174919) has the molecular formula C27H29FN4O5S and a molecular weight of 540.62 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[(E)-4-(4-methoxyphenyl)-4-oxobut-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3-fluoro-4-[4-[(E)-4-(4-methoxyphenyl)-4-oxobut-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• PubChem CID: 10174919
• Molecular Formula: C27H29FN4O5S
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.18
• IUPAC Name: N-[[(5S)-3-[3-fluoro-4-[4-[(E)-4-(4-methoxyphenyl)-4-oxobut-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• SMILES: COc1ccc(C(=O)/C=C/C(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=S)OC4=O)cc3F)CC2)cc1
• InChI: InChI=1S/C27H29FN4O5S/c1-18(38)29-16-22-17-32(27(35)37-22)20-5-8-24(23(28)15-20)30-11-13-31(14-12-30)26(34)10-9-25(33)19-3-6-21(36-2)7-4-19/h3-10,15,22H,11-14,16-17H2,1-2H3,(H,29,38)/b10-9+/t22-/m0/s1
• InChIKey: MKLTYFKUKXPJPI-CZQLGGELSA-N
• XLogP: 3.18
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[(E)-4-(4-methoxyphenyl)-4-oxobut-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[(E)-4-(4-methoxyphenyl)-4-oxobut-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 10174919) is N-[[(5S)-3-[3-fluoro-4-[4-[(E)-4-(4-methoxyphenyl)-4-oxobut-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[4-[(E)-4-(4-methoxyphenyl)-4-oxobut-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-[(E)-4-(4-methoxyphenyl)-4-oxobut-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is COc1ccc(C(=O)/C=C/C(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=S)OC4=O)cc3F)CC2)cc1.

What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[(E)-4-(4-methoxyphenyl)-4-oxobut-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The InChIKey is MKLTYFKUKXPJPI-CZQLGGELSA-N. The full InChI is InChI=1S/C27H29FN4O5S/c1-18(38)29-16-22-17-32(27(35)37-22)20-5-8-24(23(28)15-20)30-11-13-31(14-12-30)26(34)10-9-25(33)19-3-6-21(36-2)7-4-19/h3-10,15,22H,11-14,16-17H2,1-2H3,(H,29,38)/b10-9+/t22-/m0/s1.

What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[(E)-4-(4-methoxyphenyl)-4-oxobut-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

N-[[(5S)-3-[3-fluoro-4-[4-[(E)-4-(4-methoxyphenyl)-4-oxobut-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 540.62 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3-fluoro-4-[4-[(E)-4-(4-methoxyphenyl)-4-oxobut-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 10174919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).