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

C22H18ClN5S — CID 44532377

IUPACN-[3-(1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
SMILESCl.Cn1ccc(-c2cccc(Nc3ccnc4cc(-c5nccs5)ccc34)c2)n1
InChIInChI=1S/C22H17N5S.ClH/c1-27-11-8-19(26-27)15-3-2-4-17(13-15)25-20-7-9-23-21-14-16(5-6-18(20)21)22-24-10-12-28-22;/h2-14H,1H3,(H,23,25);1H
InChIKeyVNNLYZRCNYWTAU-UHFFFAOYSA-N
MW419.94 g/mol
LogP5.92
Rot. Bonds4

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

N-[3-(1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride (PubChem CID 44532377) has the molecular formula C22H18ClN5S and a molecular weight of 419.94 g/mol. Its IUPAC name is N-[3-(1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[3-(1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
PubChem CID44532377
Molecular FormulaC22H18ClN5S
Molecular Weight419.94 g/mol
Exact Mass419.10
IUPAC NameN-[3-(1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
SMILESCl.Cn1ccc(-c2cccc(Nc3ccnc4cc(-c5nccs5)ccc34)c2)n1
InChIInChI=1S/C22H17N5S.ClH/c1-27-11-8-19(26-27)15-3-2-4-17(13-15)25-20-7-9-23-21-14-16(5-6-18(20)21)22-24-10-12-28-22;/h2-14H,1H3,(H,23,25);1H
InChIKeyVNNLYZRCNYWTAU-UHFFFAOYSA-N
XLogP5.92
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.94
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
The IUPAC name of N-[3-(1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride (CID 44532377) is N-[3-(1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride.
What is the SMILES notation for N-[3-(1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
The canonical SMILES for N-[3-(1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride is Cl.Cn1ccc(-c2cccc(Nc3ccnc4cc(-c5nccs5)ccc34)c2)n1.
What is the InChIKey of N-[3-(1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
The InChIKey is VNNLYZRCNYWTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5S.ClH/c1-27-11-8-19(26-27)15-3-2-4-17(13-15)25-20-7-9-23-21-14-16(5-6-18(20)21)22-24-10-12-28-22;/h2-14H,1H3,(H,23,25);1H.
What are the key properties of N-[3-(1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
N-[3-(1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride has a molecular weight of 419.94 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride is sourced from PubChem (CID 44532377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).