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

C27H29N5OS — CID 25022605

IUPAC6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile
SMILESCc1ccc2nc(Nc3c(C#N)cnc4cc(OCCCN5CCCCC5)c(C)cc34)sc2c1
InChIInChI=1S/C27H29N5OS/c1-18-7-8-22-25(13-18)34-27(30-22)31-26-20(16-28)17-29-23-15-24(19(2)14-21(23)26)33-12-6-11-32-9-4-3-5-10-32/h7-8,13-15,17H,3-6,9-12H2,1-2H3,(H,29,30,31)
InChIKeyQSKOLVKPDLINDM-UHFFFAOYSA-N
MW471.63 g/mol
LogP6.33
Rot. Bonds7

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

6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile (PubChem CID 25022605) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is 6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile
PubChem CID25022605
Molecular FormulaC27H29N5OS
Molecular Weight471.63 g/mol
Exact Mass471.21
IUPAC Name6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile
SMILESCc1ccc2nc(Nc3c(C#N)cnc4cc(OCCCN5CCCCC5)c(C)cc34)sc2c1
InChIInChI=1S/C27H29N5OS/c1-18-7-8-22-25(13-18)34-27(30-22)31-26-20(16-28)17-29-23-15-24(19(2)14-21(23)26)33-12-6-11-32-9-4-3-5-10-32/h7-8,13-15,17H,3-6,9-12H2,1-2H3,(H,29,30,31)
InChIKeyQSKOLVKPDLINDM-UHFFFAOYSA-N
XLogP6.33
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile?
The IUPAC name of 6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile (CID 25022605) is 6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile?
The canonical SMILES for 6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile is Cc1ccc2nc(Nc3c(C#N)cnc4cc(OCCCN5CCCCC5)c(C)cc34)sc2c1.
What is the InChIKey of 6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile?
The InChIKey is QSKOLVKPDLINDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5OS/c1-18-7-8-22-25(13-18)34-27(30-22)31-26-20(16-28)17-29-23-15-24(19(2)14-21(23)26)33-12-6-11-32-9-4-3-5-10-32/h7-8,13-15,17H,3-6,9-12H2,1-2H3,(H,29,30,31).
What are the key properties of 6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile?
6-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile has a molecular weight of 471.63 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-piperidin-1-ylpropoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 25022605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).