N-[2-[[6-(1-cyclohexyl-1-phenylethyl)-4H-pyran-2-yl]methyl-methylamino]ethyl]-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzamide

C40H48N4O4S — CID 143732275

About N-[2-[[6-(1-cyclohexyl-1-phenylethyl)-4H-pyran-2-yl]methyl-methylamino]ethyl]-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzamide

N-[2-[[6-(1-cyclohexyl-1-phenylethyl)-4H-pyran-2-yl]methyl-methylamino]ethyl]-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzamide (PubChem CID 143732275) has the molecular formula C40H48N4O4S and a molecular weight of 680.92 g/mol. Its IUPAC name is N-[2-[[6-(1-cyclohexyl-1-phenylethyl)-4H-pyran-2-yl]methyl-methylamino]ethyl]-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[6-(1-cyclohexyl-1-phenylethyl)-4H-pyran-2-yl]methyl-methylamino]ethyl]-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzamide
• PubChem CID: 143732275
• Molecular Formula: C40H48N4O4S
• Molecular Weight: 680.92 g/mol
• Exact Mass: 680.34
• IUPAC Name: N-[2-[[6-(1-cyclohexyl-1-phenylethyl)-4H-pyran-2-yl]methyl-methylamino]ethyl]-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzamide
• SMILES: CN(CCNC(=O)c1ccc(CNCCc2ccc(O)c3[nH]c(=O)sc23)cc1)CC1=CCC=C(C(C)(c2ccccc2)C2CCCCC2)O1
• InChI: InChI=1S/C40H48N4O4S/c1-40(31-10-5-3-6-11-31,32-12-7-4-8-13-32)35-15-9-14-33(48-35)27-44(2)25-24-42-38(46)30-18-16-28(17-19-30)26-41-23-22-29-20-21-34(45)36-37(29)49-39(47)43-36/h3,5-6,10-11,14-21,32,41,45H,4,7-9,12-13,22-27H2,1-2H3,(H,42,46)(H,43,47)
• InChIKey: ZWNFVEBVHICEOR-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 106.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.92
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(1-cyclohexyl-1-phenylethyl)-4H-pyran-2-yl]methyl-methylamino]ethyl]-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzamide?

The IUPAC name of N-[2-[[6-(1-cyclohexyl-1-phenylethyl)-4H-pyran-2-yl]methyl-methylamino]ethyl]-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzamide (CID 143732275) is N-[2-[[6-(1-cyclohexyl-1-phenylethyl)-4H-pyran-2-yl]methyl-methylamino]ethyl]-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzamide.

What is the SMILES notation for N-[2-[[6-(1-cyclohexyl-1-phenylethyl)-4H-pyran-2-yl]methyl-methylamino]ethyl]-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzamide?

The canonical SMILES for N-[2-[[6-(1-cyclohexyl-1-phenylethyl)-4H-pyran-2-yl]methyl-methylamino]ethyl]-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzamide is CN(CCNC(=O)c1ccc(CNCCc2ccc(O)c3[nH]c(=O)sc23)cc1)CC1=CCC=C(C(C)(c2ccccc2)C2CCCCC2)O1.

What is the InChIKey of N-[2-[[6-(1-cyclohexyl-1-phenylethyl)-4H-pyran-2-yl]methyl-methylamino]ethyl]-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzamide?

The InChIKey is ZWNFVEBVHICEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O4S/c1-40(31-10-5-3-6-11-31,32-12-7-4-8-13-32)35-15-9-14-33(48-35)27-44(2)25-24-42-38(46)30-18-16-28(17-19-30)26-41-23-22-29-20-21-34(45)36-37(29)49-39(47)43-36/h3,5-6,10-11,14-21,32,41,45H,4,7-9,12-13,22-27H2,1-2H3,(H,42,46)(H,43,47).

What are the key properties of N-[2-[[6-(1-cyclohexyl-1-phenylethyl)-4H-pyran-2-yl]methyl-methylamino]ethyl]-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzamide?

N-[2-[[6-(1-cyclohexyl-1-phenylethyl)-4H-pyran-2-yl]methyl-methylamino]ethyl]-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzamide has a molecular weight of 680.92 g/mol, XLogP of 7.02, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(1-cyclohexyl-1-phenylethyl)-4H-pyran-2-yl]methyl-methylamino]ethyl]-4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzamide is sourced from PubChem (CID 143732275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).