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

C25H18ClN5S — CID 44532392

IUPACN-[2-(1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
SMILESCl.c1ccc(-c2nc3ccccc3[nH]2)c(Nc2ccnc3cc(-c4nccs4)ccc23)c1
InChIInChI=1S/C25H17N5S.ClH/c1-2-6-19(18(5-1)24-29-21-7-3-4-8-22(21)30-24)28-20-11-12-26-23-15-16(9-10-17(20)23)25-27-13-14-31-25;/h1-15H,(H,26,28)(H,29,30);1H
InChIKeyUZTYGRLYCICNGJ-UHFFFAOYSA-N
MW455.97 g/mol
LogP7.07
Rot. Bonds4

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

N-[2-(1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride (PubChem CID 44532392) has the molecular formula C25H18ClN5S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
PubChem CID44532392
Molecular FormulaC25H18ClN5S
Molecular Weight455.97 g/mol
Exact Mass455.10
IUPAC NameN-[2-(1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
SMILESCl.c1ccc(-c2nc3ccccc3[nH]2)c(Nc2ccnc3cc(-c4nccs4)ccc23)c1
InChIInChI=1S/C25H17N5S.ClH/c1-2-6-19(18(5-1)24-29-21-7-3-4-8-22(21)30-24)28-20-11-12-26-23-15-16(9-10-17(20)23)25-27-13-14-31-25;/h1-15H,(H,26,28)(H,29,30);1H
InChIKeyUZTYGRLYCICNGJ-UHFFFAOYSA-N
XLogP7.07
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride (CID 44532392) is N-[2-(1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride is Cl.c1ccc(-c2nc3ccccc3[nH]2)c(Nc2ccnc3cc(-c4nccs4)ccc23)c1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
The InChIKey is UZTYGRLYCICNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5S.ClH/c1-2-6-19(18(5-1)24-29-21-7-3-4-8-22(21)30-24)28-20-11-12-26-23-15-16(9-10-17(20)23)25-27-13-14-31-25;/h1-15H,(H,26,28)(H,29,30);1H.
What are the key properties of N-[2-(1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
N-[2-(1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride has a molecular weight of 455.97 g/mol, XLogP of 7.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride is sourced from PubChem (CID 44532392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).