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

C26H27N5OS — CID 44586520

IUPAC4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile
SMILESCc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCCN1CCCCC1
InChIInChI=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)
InChIKeyYOMOGCMLVBBBBC-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.02
Rot. Bonds7

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 Name4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile
PubChem CID44586520
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-piperidin-1-ylpropoxy)quinoline-3-carbonitrile
SMILESCc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCCN1CCCCC1
InChIInChI=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)
InChIKeyYOMOGCMLVBBBBC-UHFFFAOYSA-N
XLogP6.02
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.02
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 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).