4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile

C26H27N5OS — CID 44586520

About 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile

4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile (PubChem CID 44586520) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile
• PubChem CID: 44586520
• Molecular Formula: C26H27N5OS
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.19
• IUPAC Name: 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile
• SMILES: Cc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCCN1CCCCC1
• InChI: InChI=1S/C26H27N5OS/c1-18-14-20-22(15-23(18)32-13-7-12-31-10-5-2-6-11-31)28-17-19(16-27)25(20)30-26-29-21-8-3-4-9-24(21)33-26/h3-4,8-9,14-15,17H,2,5-7,10-13H2,1H3,(H,28,29,30)
• InChIKey: YOMOGCMLVBBBBC-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 74.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
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 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile?

The IUPAC name of 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile (CID 44586520) is 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile.

What is the SMILES notation for 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile?

The canonical SMILES for 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile is Cc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCCN1CCCCC1.

What is the InChIKey of 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile?

The InChIKey is YOMOGCMLVBBBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-18-14-20-22(15-23(18)32-13-7-12-31-10-5-2-6-11-31)28-17-19(16-27)25(20)30-26-29-21-8-3-4-9-24(21)33-26/h3-4,8-9,14-15,17H,2,5-7,10-13H2,1H3,(H,28,29,30).

What are the key properties of 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile?

4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile has a molecular weight of 457.60 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 44586520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).