N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(Z)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

C34H39N3O2S — CID 67546063

About N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(Z)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(Z)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (PubChem CID 67546063) has the molecular formula C34H39N3O2S and a molecular weight of 553.77 g/mol. Its IUPAC name is N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(Z)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(Z)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• PubChem CID: 67546063
• Molecular Formula: C34H39N3O2S
• Molecular Weight: 553.77 g/mol
• Exact Mass: 553.28
• IUPAC Name: N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(Z)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• SMILES: Cc1ccccc1CN1C(=O)/C(=C/c2ccc(C(=O)NCCCN(C)C3CCCCC3)cc2)Sc2ccccc21
• InChI: InChI=1S/C34H39N3O2S/c1-25-11-6-7-12-28(25)24-37-30-15-8-9-16-31(30)40-32(34(37)39)23-26-17-19-27(20-18-26)33(38)35-21-10-22-36(2)29-13-4-3-5-14-29/h6-9,11-12,15-20,23,29H,3-5,10,13-14,21-22,24H2,1-2H3,(H,35,38)/b32-23-
• InChIKey: YDGPNNZCVBQBDL-SJIPCVTESA-N
• XLogP: 7.06
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.77
LogP ≤ 5	7.06
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-[cyclohexyl(methyl)amino]propyl]-4-[(Z)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(Z)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (CID 67546063) is N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(Z)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

What is the SMILES notation for N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(Z)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The canonical SMILES for N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(Z)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is Cc1ccccc1CN1C(=O)/C(=C/c2ccc(C(=O)NCCCN(C)C3CCCCC3)cc2)Sc2ccccc21.

What is the InChIKey of N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(Z)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The InChIKey is YDGPNNZCVBQBDL-SJIPCVTESA-N. The full InChI is InChI=1S/C34H39N3O2S/c1-25-11-6-7-12-28(25)24-37-30-15-8-9-16-31(30)40-32(34(37)39)23-26-17-19-27(20-18-26)33(38)35-21-10-22-36(2)29-13-4-3-5-14-29/h6-9,11-12,15-20,23,29H,3-5,10,13-14,21-22,24H2,1-2H3,(H,35,38)/b32-23-.

What are the key properties of N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(Z)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(Z)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide has a molecular weight of 553.77 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[cyclohexyl(methyl)amino]propyl]-4-[(Z)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 67546063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).