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

C25H26N6OS — CID 25169119

IUPAC4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile
SMILESCc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCN1CCCCC1
InChIInChI=1S/C25H26N6OS/c1-16-11-19-21(13-22(16)32-10-9-31-7-3-2-4-8-31)28-15-17(14-26)24(19)29-18-5-6-20-23(12-18)33-25(27)30-20/h5-6,11-13,15H,2-4,7-10H2,1H3,(H2,27,30)(H,28,29)
InChIKeyHGSBSXZGQZUQQU-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.22
Rot. Bonds6

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

4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile (PubChem CID 25169119) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile
PubChem CID25169119
Molecular FormulaC25H26N6OS
Molecular Weight458.59 g/mol
Exact Mass458.19
IUPAC Name4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile
SMILESCc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCN1CCCCC1
InChIInChI=1S/C25H26N6OS/c1-16-11-19-21(13-22(16)32-10-9-31-7-3-2-4-8-31)28-15-17(14-26)24(19)29-18-5-6-20-23(12-18)33-25(27)30-20/h5-6,11-13,15H,2-4,7-10H2,1H3,(H2,27,30)(H,28,29)
InChIKeyHGSBSXZGQZUQQU-UHFFFAOYSA-N
XLogP5.22
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile (CID 25169119) is 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile is Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCN1CCCCC1.
What is the InChIKey of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile?
The InChIKey is HGSBSXZGQZUQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6OS/c1-16-11-19-21(13-22(16)32-10-9-31-7-3-2-4-8-31)28-15-17(14-26)24(19)29-18-5-6-20-23(12-18)33-25(27)30-20/h5-6,11-13,15H,2-4,7-10H2,1H3,(H2,27,30)(H,28,29).
What are the key properties of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile?
4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile has a molecular weight of 458.59 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 25169119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).