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

C27H30N6OS — CID 44586521

IUPAC6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
SMILESCc1ccc2nc(Nc3c(C#N)cnc4cc(OCCCN5CCN(C)CC5)c(C)cc34)sc2c1
InChIInChI=1S/C27H30N6OS/c1-18-5-6-22-25(13-18)35-27(30-22)31-26-20(16-28)17-29-23-15-24(19(2)14-21(23)26)34-12-4-7-33-10-8-32(3)9-11-33/h5-6,13-15,17H,4,7-12H2,1-3H3,(H,29,30,31)
InChIKeyKEVHVTUNSXEPEA-UHFFFAOYSA-N
MW486.65 g/mol
LogP5.09
Rot. Bonds7

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

6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile (PubChem CID 44586521) has the molecular formula C27H30N6OS and a molecular weight of 486.65 g/mol. Its IUPAC name is 6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
PubChem CID44586521
Molecular FormulaC27H30N6OS
Molecular Weight486.65 g/mol
Exact Mass486.22
IUPAC Name6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
SMILESCc1ccc2nc(Nc3c(C#N)cnc4cc(OCCCN5CCN(C)CC5)c(C)cc34)sc2c1
InChIInChI=1S/C27H30N6OS/c1-18-5-6-22-25(13-18)35-27(30-22)31-26-20(16-28)17-29-23-15-24(19(2)14-21(23)26)34-12-4-7-33-10-8-32(3)9-11-33/h5-6,13-15,17H,4,7-12H2,1-3H3,(H,29,30,31)
InChIKeyKEVHVTUNSXEPEA-UHFFFAOYSA-N
XLogP5.09
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The IUPAC name of 6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile (CID 44586521) is 6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The canonical SMILES for 6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile is Cc1ccc2nc(Nc3c(C#N)cnc4cc(OCCCN5CCN(C)CC5)c(C)cc34)sc2c1.
What is the InChIKey of 6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The InChIKey is KEVHVTUNSXEPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6OS/c1-18-5-6-22-25(13-18)35-27(30-22)31-26-20(16-28)17-29-23-15-24(19(2)14-21(23)26)34-12-4-7-33-10-8-32(3)9-11-33/h5-6,13-15,17H,4,7-12H2,1-3H3,(H,29,30,31).
What are the key properties of 6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile has a molecular weight of 486.65 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 44586521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).