(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-fluorobenzoyl)amino]-N,N-dimethylhept-2-enediamide

C36H32F3N5O5S — CID 146348543

About (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-fluorobenzoyl)amino]-N,N-dimethylhept-2-enediamide

(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-fluorobenzoyl)amino]-N,N-dimethylhept-2-enediamide (PubChem CID 146348543) has the molecular formula C36H32F3N5O5S and a molecular weight of 703.74 g/mol. Its IUPAC name is (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-fluorobenzoyl)amino]-N,N-dimethylhept-2-enediamide.

Molecular Properties

• Compound Name: (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-fluorobenzoyl)amino]-N,N-dimethylhept-2-enediamide
• PubChem CID: 146348543
• Molecular Formula: C36H32F3N5O5S
• Molecular Weight: 703.74 g/mol
• Exact Mass: 703.21
• IUPAC Name: (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-fluorobenzoyl)amino]-N,N-dimethylhept-2-enediamide
• SMILES: CN(C)C(=O)/C=C/CC[C@H](NC(=O)c1ccccc1F)C(=O)Nc1cccn(Cc2nc3cccc(OCc4ccc(F)cc4F)c3s2)c1=O
• InChI: InChI=1S/C36H32F3N5O5S/c1-43(2)32(45)15-6-5-11-28(41-34(46)24-9-3-4-10-25(24)38)35(47)42-29-13-8-18-44(36(29)48)20-31-40-27-12-7-14-30(33(27)50-31)49-21-22-16-17-23(37)19-26(22)39/h3-4,6-10,12-19,28H,5,11,20-21H2,1-2H3,(H,41,46)(H,42,47)/b15-6+/t28-/m0/s1
• InChIKey: CYJGAIWSLIHTDZ-CVZJYKDUSA-N
• XLogP: 5.66
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.74
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-fluorobenzoyl)amino]-N,N-dimethylhept-2-enediamide?

The IUPAC name of (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-fluorobenzoyl)amino]-N,N-dimethylhept-2-enediamide (CID 146348543) is (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-fluorobenzoyl)amino]-N,N-dimethylhept-2-enediamide.

What is the SMILES notation for (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-fluorobenzoyl)amino]-N,N-dimethylhept-2-enediamide?

The canonical SMILES for (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-fluorobenzoyl)amino]-N,N-dimethylhept-2-enediamide is CN(C)C(=O)/C=C/CC[C@H](NC(=O)c1ccccc1F)C(=O)Nc1cccn(Cc2nc3cccc(OCc4ccc(F)cc4F)c3s2)c1=O.

What is the InChIKey of (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-fluorobenzoyl)amino]-N,N-dimethylhept-2-enediamide?

The InChIKey is CYJGAIWSLIHTDZ-CVZJYKDUSA-N. The full InChI is InChI=1S/C36H32F3N5O5S/c1-43(2)32(45)15-6-5-11-28(41-34(46)24-9-3-4-10-25(24)38)35(47)42-29-13-8-18-44(36(29)48)20-31-40-27-12-7-14-30(33(27)50-31)49-21-22-16-17-23(37)19-26(22)39/h3-4,6-10,12-19,28H,5,11,20-21H2,1-2H3,(H,41,46)(H,42,47)/b15-6+/t28-/m0/s1.

What are the key properties of (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-fluorobenzoyl)amino]-N,N-dimethylhept-2-enediamide?

(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-fluorobenzoyl)amino]-N,N-dimethylhept-2-enediamide has a molecular weight of 703.74 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-fluorobenzoyl)amino]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 146348543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).