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

C25H26N6O2S — CID 44589852

IUPAC4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
SMILESCc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C25H26N6O2S/c1-16-11-19-21(13-22(16)33-8-2-5-31-6-9-32-10-7-31)28-15-17(14-26)24(19)29-18-3-4-20-23(12-18)34-25(27)30-20/h3-4,11-13,15H,2,5-10H2,1H3,(H2,27,30)(H,28,29)
InChIKeyBECGQBDLADDXNK-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.45
Rot. Bonds7

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

4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile (PubChem CID 44589852) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
PubChem CID44589852
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
SMILESCc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C25H26N6O2S/c1-16-11-19-21(13-22(16)33-8-2-5-31-6-9-32-10-7-31)28-15-17(14-26)24(19)29-18-3-4-20-23(12-18)34-25(27)30-20/h3-4,11-13,15H,2,5-10H2,1H3,(H2,27,30)(H,28,29)
InChIKeyBECGQBDLADDXNK-UHFFFAOYSA-N
XLogP4.45
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile (CID 44589852) is 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile is Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The InChIKey is BECGQBDLADDXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-16-11-19-21(13-22(16)33-8-2-5-31-6-9-32-10-7-31)28-15-17(14-26)24(19)29-18-3-4-20-23(12-18)34-25(27)30-20/h3-4,11-13,15H,2,5-10H2,1H3,(H2,27,30)(H,28,29).
What are the key properties of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile has a molecular weight of 474.59 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 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-morpholin-4-ylpropoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 44589852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).