3-methoxy-4-[[2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide

C45H56N4O6S — CID 18791248

About 3-methoxy-4-[[2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide

3-methoxy-4-[[2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide (PubChem CID 18791248) has the molecular formula C45H56N4O6S and a molecular weight of 781.03 g/mol. Its IUPAC name is 3-methoxy-4-[[2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[[2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide
• PubChem CID: 18791248
• Molecular Formula: C45H56N4O6S
• Molecular Weight: 781.03 g/mol
• Exact Mass: 780.39
• IUPAC Name: 3-methoxy-4-[[2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide
• SMILES: COc1ccc(COCCCc2ccccc2C(=S)Nc2ccc(C(=O)N(C)c3ccc(C)cc3OCCCCCC(=O)N3CCN(C)CC3)cc2OC)cc1
• InChI: InChI=1S/C45H56N4O6S/c1-33-16-23-40(42(30-33)55-29-10-6-7-15-43(50)49-26-24-47(2)25-27-49)48(3)45(51)36-19-22-39(41(31-36)53-5)46-44(56)38-14-9-8-12-35(38)13-11-28-54-32-34-17-20-37(52-4)21-18-34/h8-9,12,14,16-23,30-31H,6-7,10-11,13,15,24-29,32H2,1-5H3,(H,46,56)
• InChIKey: QCIYXHZDGNVITR-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 92.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.03
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide?

The IUPAC name of 3-methoxy-4-[[2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide (CID 18791248) is 3-methoxy-4-[[2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide.

What is the SMILES notation for 3-methoxy-4-[[2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide?

The canonical SMILES for 3-methoxy-4-[[2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide is COc1ccc(COCCCc2ccccc2C(=S)Nc2ccc(C(=O)N(C)c3ccc(C)cc3OCCCCCC(=O)N3CCN(C)CC3)cc2OC)cc1.

What is the InChIKey of 3-methoxy-4-[[2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide?

The InChIKey is QCIYXHZDGNVITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N4O6S/c1-33-16-23-40(42(30-33)55-29-10-6-7-15-43(50)49-26-24-47(2)25-27-49)48(3)45(51)36-19-22-39(41(31-36)53-5)46-44(56)38-14-9-8-12-35(38)13-11-28-54-32-34-17-20-37(52-4)21-18-34/h8-9,12,14,16-23,30-31H,6-7,10-11,13,15,24-29,32H2,1-5H3,(H,46,56).

What are the key properties of 3-methoxy-4-[[2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide?

3-methoxy-4-[[2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide has a molecular weight of 781.03 g/mol, XLogP of 7.94, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide is sourced from PubChem (CID 18791248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).