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

C29H29F2N5O4S — CID 156756259

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

6-amino-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (PubChem CID 156756259) has the molecular formula C29H29F2N5O4S and a molecular weight of 581.65 g/mol. Its IUPAC name is 6-amino-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.

Molecular Properties

• Compound Name: 6-amino-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
• PubChem CID: 156756259
• Molecular Formula: C29H29F2N5O4S
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.19
• IUPAC Name: 6-amino-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
• SMILES: CN(C)C(=O)C=CCCC(N)C(=O)Nc1cccn(Cc2nc3cccc(OCc4ccc(F)cc4F)c3s2)c1=O
• InChI: InChI=1S/C29H29F2N5O4S/c1-35(2)26(37)11-4-3-7-21(32)28(38)34-23-9-6-14-36(29(23)39)16-25-33-22-8-5-10-24(27(22)41-25)40-17-18-12-13-19(30)15-20(18)31/h4-6,8-15,21H,3,7,16-17,32H2,1-2H3,(H,34,38)
• InChIKey: BHCCWCNVKJOYGV-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 119.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	4.05
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 6-amino-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?

The IUPAC name of 6-amino-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (CID 156756259) is 6-amino-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.

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

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

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

The InChIKey is BHCCWCNVKJOYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O4S/c1-35(2)26(37)11-4-3-7-21(32)28(38)34-23-9-6-14-36(29(23)39)16-25-33-22-8-5-10-24(27(22)41-25)40-17-18-12-13-19(30)15-20(18)31/h4-6,8-15,21H,3,7,16-17,32H2,1-2H3,(H,34,38).

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

6-amino-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide has a molecular weight of 581.65 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 156756259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).