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

C25H27N7OS — CID 44589853

IUPAC4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-piperazin-1-ylpropoxy)quinoline-3-carbonitrile
SMILESCc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCNCC1
InChIInChI=1S/C25H27N7OS/c1-16-11-19-21(13-22(16)33-10-2-7-32-8-5-28-6-9-32)29-15-17(14-26)24(19)30-18-3-4-20-23(12-18)34-25(27)31-20/h3-4,11-13,15,28H,2,5-10H2,1H3,(H2,27,31)(H,29,30)
InChIKeyVZAJNVMXTHGMNC-UHFFFAOYSA-N
MW473.61 g/mol
LogP4.02
Rot. Bonds7

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

4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-piperazin-1-ylpropoxy)quinoline-3-carbonitrile (PubChem CID 44589853) has the molecular formula C25H27N7OS and a molecular weight of 473.61 g/mol. Its IUPAC name is 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-piperazin-1-ylpropoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-piperazin-1-ylpropoxy)quinoline-3-carbonitrile
PubChem CID44589853
Molecular FormulaC25H27N7OS
Molecular Weight473.61 g/mol
Exact Mass473.20
IUPAC Name4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-piperazin-1-ylpropoxy)quinoline-3-carbonitrile
SMILESCc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCNCC1
InChIInChI=1S/C25H27N7OS/c1-16-11-19-21(13-22(16)33-10-2-7-32-8-5-28-6-9-32)29-15-17(14-26)24(19)30-18-3-4-20-23(12-18)34-25(27)31-20/h3-4,11-13,15,28H,2,5-10H2,1H3,(H2,27,31)(H,29,30)
InChIKeyVZAJNVMXTHGMNC-UHFFFAOYSA-N
XLogP4.02
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-piperazin-1-ylpropoxy)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 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-piperazin-1-ylpropoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-piperazin-1-ylpropoxy)quinoline-3-carbonitrile (CID 44589853) is 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-piperazin-1-ylpropoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-piperazin-1-ylpropoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-piperazin-1-ylpropoxy)quinoline-3-carbonitrile is Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCNCC1.
What is the InChIKey of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-piperazin-1-ylpropoxy)quinoline-3-carbonitrile?
The InChIKey is VZAJNVMXTHGMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7OS/c1-16-11-19-21(13-22(16)33-10-2-7-32-8-5-28-6-9-32)29-15-17(14-26)24(19)30-18-3-4-20-23(12-18)34-25(27)31-20/h3-4,11-13,15,28H,2,5-10H2,1H3,(H2,27,31)(H,29,30).
What are the key properties of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-piperazin-1-ylpropoxy)quinoline-3-carbonitrile?
4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-piperazin-1-ylpropoxy)quinoline-3-carbonitrile has a molecular weight of 473.61 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-piperazin-1-ylpropoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 44589853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).