N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride

C21H16ClN5OS — CID 44532373

IUPACN-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
SMILESCc1nc(-c2cccc(Nc3ccnc4cc(-c5nccs5)ccc34)c2)no1.Cl
InChIInChI=1S/C21H15N5OS.ClH/c1-13-24-20(26-27-13)14-3-2-4-16(11-14)25-18-7-8-22-19-12-15(5-6-17(18)19)21-23-9-10-28-21;/h2-12H,1H3,(H,22,25);1H
InChIKeyAVPSDCWQIXZHPV-UHFFFAOYSA-N
MW421.91 g/mol
LogP5.88
Rot. Bonds4

About N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride

N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride (PubChem CID 44532373) has the molecular formula C21H16ClN5OS and a molecular weight of 421.91 g/mol. Its IUPAC name is N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
PubChem CID44532373
Molecular FormulaC21H16ClN5OS
Molecular Weight421.91 g/mol
Exact Mass421.08
IUPAC NameN-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
SMILESCc1nc(-c2cccc(Nc3ccnc4cc(-c5nccs5)ccc34)c2)no1.Cl
InChIInChI=1S/C21H15N5OS.ClH/c1-13-24-20(26-27-13)14-3-2-4-16(11-14)25-18-7-8-22-19-12-15(5-6-17(18)19)21-23-9-10-28-21;/h2-12H,1H3,(H,22,25);1H
InChIKeyAVPSDCWQIXZHPV-UHFFFAOYSA-N
XLogP5.88
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
The IUPAC name of N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride (CID 44532373) is N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride.
What is the SMILES notation for N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
The canonical SMILES for N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride is Cc1nc(-c2cccc(Nc3ccnc4cc(-c5nccs5)ccc34)c2)no1.Cl.
What is the InChIKey of N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
The InChIKey is AVPSDCWQIXZHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5OS.ClH/c1-13-24-20(26-27-13)14-3-2-4-16(11-14)25-18-7-8-22-19-12-15(5-6-17(18)19)21-23-9-10-28-21;/h2-12H,1H3,(H,22,25);1H.
What are the key properties of N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride has a molecular weight of 421.91 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride is sourced from PubChem (CID 44532373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).