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

C28H29F3N6O3S — CID 44586572

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

6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile (PubChem CID 44586572) has the molecular formula C28H29F3N6O3S and a molecular weight of 586.64 g/mol. Its IUPAC name is 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile
• PubChem CID: 44586572
• Molecular Formula: C28H29F3N6O3S
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.20
• IUPAC Name: 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile
• SMILES: COc1cc2c(Nc3nc4ccc(OCC(F)(F)F)cc4s3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C28H29F3N6O3S/c1-36-7-9-37(10-8-36)6-3-11-39-24-14-22-20(13-23(24)38-2)26(18(15-32)16-33-22)35-27-34-21-5-4-19(12-25(21)41-27)40-17-28(29,30)31/h4-5,12-14,16H,3,6-11,17H2,1-2H3,(H,33,34,35)
• InChIKey: ZNXQFQLJQYSVNJ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 95.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	5.43
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-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile?

The IUPAC name of 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile (CID 44586572) is 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile is COc1cc2c(Nc3nc4ccc(OCC(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-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile?

The InChIKey is ZNXQFQLJQYSVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O3S/c1-36-7-9-37(10-8-36)6-3-11-39-24-14-22-20(13-23(24)38-2)26(18(15-32)16-33-22)35-27-34-21-5-4-19(12-25(21)41-27)40-17-28(29,30)31/h4-5,12-14,16H,3,6-11,17H2,1-2H3,(H,33,34,35).

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

6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile has a molecular weight of 586.64 g/mol, XLogP of 5.43, 10 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-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 44586572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).