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

C22H16BrN5S — CID 44532372

IUPACN-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine
SMILESCn1cc(Br)c(-c2cccc(Nc3ccnc4cc(-c5nccs5)ccc34)c2)n1
InChIInChI=1S/C22H16BrN5S/c1-28-13-18(23)21(27-28)14-3-2-4-16(11-14)26-19-7-8-24-20-12-15(5-6-17(19)20)22-25-9-10-29-22/h2-13H,1H3,(H,24,26)
InChIKeyGPWUATLAXIACJT-UHFFFAOYSA-N
MW462.38 g/mol
LogP6.26
Rot. Bonds4

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

N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine (PubChem CID 44532372) has the molecular formula C22H16BrN5S and a molecular weight of 462.38 g/mol. Its IUPAC name is N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine.

Molecular Properties

Compound NameN-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine
PubChem CID44532372
Molecular FormulaC22H16BrN5S
Molecular Weight462.38 g/mol
Exact Mass461.03
IUPAC NameN-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine
SMILESCn1cc(Br)c(-c2cccc(Nc3ccnc4cc(-c5nccs5)ccc34)c2)n1
InChIInChI=1S/C22H16BrN5S/c1-28-13-18(23)21(27-28)14-3-2-4-16(11-14)26-19-7-8-24-20-12-15(5-6-17(19)20)22-25-9-10-29-22/h2-13H,1H3,(H,24,26)
InChIKeyGPWUATLAXIACJT-UHFFFAOYSA-N
XLogP6.26
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine?
The IUPAC name of N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine (CID 44532372) is N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine.
What is the SMILES notation for N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine?
The canonical SMILES for N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine is Cn1cc(Br)c(-c2cccc(Nc3ccnc4cc(-c5nccs5)ccc34)c2)n1.
What is the InChIKey of N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine?
The InChIKey is GPWUATLAXIACJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN5S/c1-28-13-18(23)21(27-28)14-3-2-4-16(11-14)26-19-7-8-24-20-12-15(5-6-17(19)20)22-25-9-10-29-22/h2-13H,1H3,(H,24,26).
What are the key properties of N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine?
N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine has a molecular weight of 462.38 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine is sourced from PubChem (CID 44532372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).