N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

C34H39N3O2S — CID 67379129

About N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (PubChem CID 67379129) has the molecular formula C34H39N3O2S and a molecular weight of 553.77 g/mol. Its IUPAC name is N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• PubChem CID: 67379129
• Molecular Formula: C34H39N3O2S
• Molecular Weight: 553.77 g/mol
• Exact Mass: 553.28
• IUPAC Name: N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• SMILES: CCC1CCCCN1CCCNC(=O)c1ccc(C=C2Sc3ccccc3N(Cc3ccccc3C)C2=O)cc1
• InChI: InChI=1S/C34H39N3O2S/c1-3-29-13-8-9-21-36(29)22-10-20-35-33(38)27-18-16-26(17-19-27)23-32-34(39)37(24-28-12-5-4-11-25(28)2)30-14-6-7-15-31(30)40-32/h4-7,11-12,14-19,23,29H,3,8-10,13,20-22,24H2,1-2H3,(H,35,38)
• InChIKey: MACYPRSWFHEMQG-UHFFFAOYSA-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-(2-ethylpiperidin-1-yl)propyl]-4-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (CID 67379129) is N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

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

The canonical SMILES for N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is CCC1CCCCN1CCCNC(=O)c1ccc(C=C2Sc3ccccc3N(Cc3ccccc3C)C2=O)cc1.

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

The InChIKey is MACYPRSWFHEMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O2S/c1-3-29-13-8-9-21-36(29)22-10-20-35-33(38)27-18-16-26(17-19-27)23-32-34(39)37(24-28-12-5-4-11-25(28)2)30-14-6-7-15-31(30)40-32/h4-7,11-12,14-19,23,29H,3,8-10,13,20-22,24H2,1-2H3,(H,35,38).

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

N-[3-(2-ethylpiperidin-1-yl)propyl]-4-[[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-(2-ethylpiperidin-1-yl)propyl]-4-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 67379129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).