N-[2-[[(2S)-butan-2-yl]-cyclohexylamino]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

C35H40FN3O2S — CID 98365486

About N-[2-[[(2S)-butan-2-yl]-cyclohexylamino]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

N-[2-[[(2S)-butan-2-yl]-cyclohexylamino]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (PubChem CID 98365486) has the molecular formula C35H40FN3O2S and a molecular weight of 585.79 g/mol. Its IUPAC name is N-[2-[[(2S)-butan-2-yl]-cyclohexylamino]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-butan-2-yl]-cyclohexylamino]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• PubChem CID: 98365486
• Molecular Formula: C35H40FN3O2S
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.28
• IUPAC Name: N-[2-[[(2S)-butan-2-yl]-cyclohexylamino]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• SMILES: CC[C@H](C)N(CCNC(=O)c1ccc(/C=C2/Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1)C1CCCCC1
• InChI: InChI=1S/C35H40FN3O2S/c1-3-25(2)38(29-12-5-4-6-13-29)22-21-37-34(40)27-19-17-26(18-20-27)23-33-35(41)39(24-28-11-7-8-14-30(28)36)31-15-9-10-16-32(31)42-33/h7-11,14-20,23,25,29H,3-6,12-13,21-22,24H2,1-2H3,(H,37,40)/b33-23+/t25-/m0/s1
• InChIKey: FDCDEYBFAKZGDW-IGKMFZNPSA-N
• XLogP: 7.67
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-butan-2-yl]-cyclohexylamino]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-[2-[[(2S)-butan-2-yl]-cyclohexylamino]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (CID 98365486) is N-[2-[[(2S)-butan-2-yl]-cyclohexylamino]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

What is the SMILES notation for N-[2-[[(2S)-butan-2-yl]-cyclohexylamino]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The canonical SMILES for N-[2-[[(2S)-butan-2-yl]-cyclohexylamino]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is CC[C@H](C)N(CCNC(=O)c1ccc(/C=C2/Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1)C1CCCCC1.

What is the InChIKey of N-[2-[[(2S)-butan-2-yl]-cyclohexylamino]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The InChIKey is FDCDEYBFAKZGDW-IGKMFZNPSA-N. The full InChI is InChI=1S/C35H40FN3O2S/c1-3-25(2)38(29-12-5-4-6-13-29)22-21-37-34(40)27-19-17-26(18-20-27)23-33-35(41)39(24-28-11-7-8-14-30(28)36)31-15-9-10-16-32(31)42-33/h7-11,14-20,23,25,29H,3-6,12-13,21-22,24H2,1-2H3,(H,37,40)/b33-23+/t25-/m0/s1.

What are the key properties of N-[2-[[(2S)-butan-2-yl]-cyclohexylamino]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

N-[2-[[(2S)-butan-2-yl]-cyclohexylamino]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide has a molecular weight of 585.79 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-butan-2-yl]-cyclohexylamino]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 98365486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).