N-[3-[bis(2-methylpropyl)amino]propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

C34H40ClN3O2S — CID 46374368

About N-[3-[bis(2-methylpropyl)amino]propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

N-[3-[bis(2-methylpropyl)amino]propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (PubChem CID 46374368) has the molecular formula C34H40ClN3O2S and a molecular weight of 590.23 g/mol. Its IUPAC name is N-[3-[bis(2-methylpropyl)amino]propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[bis(2-methylpropyl)amino]propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• PubChem CID: 46374368
• Molecular Formula: C34H40ClN3O2S
• Molecular Weight: 590.23 g/mol
• Exact Mass: 589.25
• IUPAC Name: N-[3-[bis(2-methylpropyl)amino]propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• SMILES: CC(C)CN(CCCNC(=O)c1ccc(/C=C2/Sc3ccccc3N(Cc3cccc(Cl)c3)C2=O)cc1)CC(C)C
• InChI: InChI=1S/C34H40ClN3O2S/c1-24(2)21-37(22-25(3)4)18-8-17-36-33(39)28-15-13-26(14-16-28)20-32-34(40)38(23-27-9-7-10-29(35)19-27)30-11-5-6-12-31(30)41-32/h5-7,9-16,19-20,24-25H,8,17-18,21-23H2,1-4H3,(H,36,39)/b32-20+
• InChIKey: CNZMUXWIWRYJQS-UZWMFBFFSA-N
• XLogP: 7.75
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.23
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(2-methylpropyl)amino]propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-[3-[bis(2-methylpropyl)amino]propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (CID 46374368) is N-[3-[bis(2-methylpropyl)amino]propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

What is the SMILES notation for N-[3-[bis(2-methylpropyl)amino]propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The canonical SMILES for N-[3-[bis(2-methylpropyl)amino]propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is CC(C)CN(CCCNC(=O)c1ccc(/C=C2/Sc3ccccc3N(Cc3cccc(Cl)c3)C2=O)cc1)CC(C)C.

What is the InChIKey of N-[3-[bis(2-methylpropyl)amino]propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The InChIKey is CNZMUXWIWRYJQS-UZWMFBFFSA-N. The full InChI is InChI=1S/C34H40ClN3O2S/c1-24(2)21-37(22-25(3)4)18-8-17-36-33(39)28-15-13-26(14-16-28)20-32-34(40)38(23-27-9-7-10-29(35)19-27)30-11-5-6-12-31(30)41-32/h5-7,9-16,19-20,24-25H,8,17-18,21-23H2,1-4H3,(H,36,39)/b32-20+.

What are the key properties of N-[3-[bis(2-methylpropyl)amino]propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

N-[3-[bis(2-methylpropyl)amino]propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide has a molecular weight of 590.23 g/mol, XLogP of 7.75, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[bis(2-methylpropyl)amino]propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 46374368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).