N-[[(5S)-3-[3,5-difluoro-4-[(4-morpholin-4-yl-5-oxo-7-propan-2-ylcyclohepta-1,3,6-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C26H30F2N4O4S — CID 143555144

About N-[[(5S)-3-[3,5-difluoro-4-[(4-morpholin-4-yl-5-oxo-7-propan-2-ylcyclohepta-1,3,6-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[(5S)-3-[3,5-difluoro-4-[(4-morpholin-4-yl-5-oxo-7-propan-2-ylcyclohepta-1,3,6-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 143555144) has the molecular formula C26H30F2N4O4S and a molecular weight of 532.61 g/mol. Its IUPAC name is N-[[(5S)-3-[3,5-difluoro-4-[(4-morpholin-4-yl-5-oxo-7-propan-2-ylcyclohepta-1,3,6-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3,5-difluoro-4-[(4-morpholin-4-yl-5-oxo-7-propan-2-ylcyclohepta-1,3,6-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• PubChem CID: 143555144
• Molecular Formula: C26H30F2N4O4S
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.20
• IUPAC Name: N-[[(5S)-3-[3,5-difluoro-4-[(4-morpholin-4-yl-5-oxo-7-propan-2-ylcyclohepta-1,3,6-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• SMILES: CC(=S)NC[C@H]1CN(c2cc(F)c(Nc3ccc(N4CCOCC4)c(=O)cc3C(C)C)c(F)c2)C(=O)O1
• InChI: InChI=1S/C26H30F2N4O4S/c1-15(2)19-12-24(33)23(31-6-8-35-9-7-31)5-4-22(19)30-25-20(27)10-17(11-21(25)28)32-14-18(36-26(32)34)13-29-16(3)37/h4-5,10-12,15,18,30H,6-9,13-14H2,1-3H3,(H,29,37)/t18-/m0/s1
• InChIKey: IHQHAHDFSPBGSA-SFHVURJKSA-N
• XLogP: 4.29
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
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)-3-[3,5-difluoro-4-[(4-morpholin-4-yl-5-oxo-7-propan-2-ylcyclohepta-1,3,6-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The IUPAC name of N-[[(5S)-3-[3,5-difluoro-4-[(4-morpholin-4-yl-5-oxo-7-propan-2-ylcyclohepta-1,3,6-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 143555144) is N-[[(5S)-3-[3,5-difluoro-4-[(4-morpholin-4-yl-5-oxo-7-propan-2-ylcyclohepta-1,3,6-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

What is the SMILES notation for N-[[(5S)-3-[3,5-difluoro-4-[(4-morpholin-4-yl-5-oxo-7-propan-2-ylcyclohepta-1,3,6-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The canonical SMILES for N-[[(5S)-3-[3,5-difluoro-4-[(4-morpholin-4-yl-5-oxo-7-propan-2-ylcyclohepta-1,3,6-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NC[C@H]1CN(c2cc(F)c(Nc3ccc(N4CCOCC4)c(=O)cc3C(C)C)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[3,5-difluoro-4-[(4-morpholin-4-yl-5-oxo-7-propan-2-ylcyclohepta-1,3,6-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The InChIKey is IHQHAHDFSPBGSA-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30F2N4O4S/c1-15(2)19-12-24(33)23(31-6-8-35-9-7-31)5-4-22(19)30-25-20(27)10-17(11-21(25)28)32-14-18(36-26(32)34)13-29-16(3)37/h4-5,10-12,15,18,30H,6-9,13-14H2,1-3H3,(H,29,37)/t18-/m0/s1.

What are the key properties of N-[[(5S)-3-[3,5-difluoro-4-[(4-morpholin-4-yl-5-oxo-7-propan-2-ylcyclohepta-1,3,6-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

N-[[(5S)-3-[3,5-difluoro-4-[(4-morpholin-4-yl-5-oxo-7-propan-2-ylcyclohepta-1,3,6-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 532.61 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3,5-difluoro-4-[(4-morpholin-4-yl-5-oxo-7-propan-2-ylcyclohepta-1,3,6-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 143555144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).