N-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride

C26H20ClN5S — CID 44532390

IUPACN-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
SMILESCc1ccc2nc(-c3ccccc3Nc3ccnc4cc(-c5nccs5)ccc34)[nH]c2c1.Cl
InChIInChI=1S/C26H19N5S.ClH/c1-16-6-9-22-24(14-16)31-25(30-22)19-4-2-3-5-20(19)29-21-10-11-27-23-15-17(7-8-18(21)23)26-28-12-13-32-26;/h2-15H,1H3,(H,27,29)(H,30,31);1H
InChIKeyKMYUAAIPLWJQHG-UHFFFAOYSA-N
MW470.00 g/mol
LogP7.38
Rot. Bonds4

About N-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride

N-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride (PubChem CID 44532390) has the molecular formula C26H20ClN5S and a molecular weight of 470.00 g/mol. Its IUPAC name is N-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
PubChem CID44532390
Molecular FormulaC26H20ClN5S
Molecular Weight470.00 g/mol
Exact Mass469.11
IUPAC NameN-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
SMILESCc1ccc2nc(-c3ccccc3Nc3ccnc4cc(-c5nccs5)ccc34)[nH]c2c1.Cl
InChIInChI=1S/C26H19N5S.ClH/c1-16-6-9-22-24(14-16)31-25(30-22)19-4-2-3-5-20(19)29-21-10-11-27-23-15-17(7-8-18(21)23)26-28-12-13-32-26;/h2-15H,1H3,(H,27,29)(H,30,31);1H
InChIKeyKMYUAAIPLWJQHG-UHFFFAOYSA-N
XLogP7.38
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.00
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
The IUPAC name of N-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride (CID 44532390) is N-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride.
What is the SMILES notation for N-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
The canonical SMILES for N-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride is Cc1ccc2nc(-c3ccccc3Nc3ccnc4cc(-c5nccs5)ccc34)[nH]c2c1.Cl.
What is the InChIKey of N-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
The InChIKey is KMYUAAIPLWJQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5S.ClH/c1-16-6-9-22-24(14-16)31-25(30-22)19-4-2-3-5-20(19)29-21-10-11-27-23-15-17(7-8-18(21)23)26-28-12-13-32-26;/h2-15H,1H3,(H,27,29)(H,30,31);1H.
What are the key properties of N-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
N-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride has a molecular weight of 470.00 g/mol, XLogP of 7.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride is sourced from PubChem (CID 44532390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).