6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile

C27H27F3N6O3S — CID 78426101

About 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile

6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile (PubChem CID 78426101) has the molecular formula C27H27F3N6O3S and a molecular weight of 572.61 g/mol. Its IUPAC name is 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile
• PubChem CID: 78426101
• Molecular Formula: C27H27F3N6O3S
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.18
• IUPAC Name: 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile
• SMILES: COc1cc2c(Nc3nc4ccc(OC(F)(F)F)cc4s3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C27H27F3N6O3S/c1-35-7-9-36(10-8-35)6-3-11-38-23-14-21-19(13-22(23)37-2)25(17(15-31)16-32-21)34-26-33-20-5-4-18(12-24(20)40-26)39-27(28,29)30/h4-5,12-14,16H,3,6-11H2,1-2H3,(H,32,33,34)
• InChIKey: DPZRTVWRKNOVTO-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 95.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile?

The IUPAC name of 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile (CID 78426101) is 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile is COc1cc2c(Nc3nc4ccc(OC(F)(F)F)cc4s3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1.

What is the InChIKey of 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile?

The InChIKey is DPZRTVWRKNOVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3S/c1-35-7-9-36(10-8-35)6-3-11-38-23-14-21-19(13-22(23)37-2)25(17(15-31)16-32-21)34-26-33-20-5-4-18(12-24(20)40-26)39-27(28,29)30/h4-5,12-14,16H,3,6-11H2,1-2H3,(H,32,33,34).

What are the key properties of 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile?

6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile has a molecular weight of 572.61 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 78426101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).