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

C32H33F2N5O6S — CID 146349098

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

(E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide (PubChem CID 146349098) has the molecular formula C32H33F2N5O6S and a molecular weight of 653.71 g/mol. Its IUPAC name is (E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide.

Molecular Properties

• Compound Name: (E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide
• PubChem CID: 146349098
• Molecular Formula: C32H33F2N5O6S
• Molecular Weight: 653.71 g/mol
• Exact Mass: 653.21
• IUPAC Name: (E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide
• SMILES: COCC(=O)NC(CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3cccc(OCc4ccc(F)cc4F)c3s2)c1=O
• InChI: InChI=1S/C32H33F2N5O6S/c1-38(2)29(41)12-5-4-8-24(35-27(40)19-44-3)31(42)37-25-10-7-15-39(32(25)43)17-28-36-23-9-6-11-26(30(23)46-28)45-18-20-13-14-21(33)16-22(20)34/h5-7,9-16,24H,4,8,17-19H2,1-3H3,(H,35,40)(H,37,42)/b12-5+
• InChIKey: PRMIWTSZKYCCLS-LFYBBSHMSA-N
• XLogP: 3.86
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.71
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide (CID 146349098) is (E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide.

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

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

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

The InChIKey is PRMIWTSZKYCCLS-LFYBBSHMSA-N. The full InChI is InChI=1S/C32H33F2N5O6S/c1-38(2)29(41)12-5-4-8-24(35-27(40)19-44-3)31(42)37-25-10-7-15-39(32(25)43)17-28-36-23-9-6-11-26(30(23)46-28)45-18-20-13-14-21(33)16-22(20)34/h5-7,9-16,24H,4,8,17-19H2,1-3H3,(H,35,40)(H,37,42)/b12-5+.

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

(E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide has a molecular weight of 653.71 g/mol, XLogP of 3.86, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 146349098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).