N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[(2-benzyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide

C29H32N4O6S — CID 143336293

About N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[(2-benzyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[(2-benzyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide (PubChem CID 143336293) has the molecular formula C29H32N4O6S and a molecular weight of 564.66 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[(2-benzyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[(2-benzyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide
• PubChem CID: 143336293
• Molecular Formula: C29H32N4O6S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.20
• IUPAC Name: N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[(2-benzyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide
• SMILES: CN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc3c(c2)OCCN(Cc2ccccc2)S3=O)cc(OC(C)CO)c1
• InChI: InChI=1S/C29H32N4O6S/c1-20(19-34)38-24-14-22(29(35)32-28(30)10-11-31-2)15-25(16-24)39-23-8-9-27-26(17-23)37-13-12-33(40(27)36)18-21-6-4-3-5-7-21/h3-11,14-17,20,31,34H,12-13,18-19H2,1-2H3,(H2,30,32,35)/b11-10-
• InChIKey: OLTCVVIMHYVHNE-KHPPLWFESA-N
• XLogP: 3.39
• TPSA: 135.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[(2-benzyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide?

The IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[(2-benzyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide (CID 143336293) is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[(2-benzyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide.

What is the SMILES notation for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[(2-benzyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide?

The canonical SMILES for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[(2-benzyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide is CN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc3c(c2)OCCN(Cc2ccccc2)S3=O)cc(OC(C)CO)c1.

What is the InChIKey of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[(2-benzyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide?

The InChIKey is OLTCVVIMHYVHNE-KHPPLWFESA-N. The full InChI is InChI=1S/C29H32N4O6S/c1-20(19-34)38-24-14-22(29(35)32-28(30)10-11-31-2)15-25(16-24)39-23-8-9-27-26(17-23)37-13-12-33(40(27)36)18-21-6-4-3-5-7-21/h3-11,14-17,20,31,34H,12-13,18-19H2,1-2H3,(H2,30,32,35)/b11-10-.

What are the key properties of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[(2-benzyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide?

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[(2-benzyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide has a molecular weight of 564.66 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[(2-benzyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide is sourced from PubChem (CID 143336293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).