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

C26H20ClN7S — CID 44532379

IUPACN-[3-(1-benzyltetrazol-5-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
SMILESCl.c1ccc(Cn2nnnc2-c2cccc(Nc3ccnc4cc(-c5nccs5)ccc34)c2)cc1
InChIInChI=1S/C26H19N7S.ClH/c1-2-5-18(6-3-1)17-33-25(30-31-32-33)19-7-4-8-21(15-19)29-23-11-12-27-24-16-20(9-10-22(23)24)26-28-13-14-34-26;/h1-16H,17H2,(H,27,29);1H
InChIKeyAQPDFJHBGYBLPU-UHFFFAOYSA-N
MW498.02 g/mol
LogP6.23
Rot. Bonds6

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

N-[3-(1-benzyltetrazol-5-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride (PubChem CID 44532379) has the molecular formula C26H20ClN7S and a molecular weight of 498.02 g/mol. Its IUPAC name is N-[3-(1-benzyltetrazol-5-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[3-(1-benzyltetrazol-5-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
PubChem CID44532379
Molecular FormulaC26H20ClN7S
Molecular Weight498.02 g/mol
Exact Mass497.12
IUPAC NameN-[3-(1-benzyltetrazol-5-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
SMILESCl.c1ccc(Cn2nnnc2-c2cccc(Nc3ccnc4cc(-c5nccs5)ccc34)c2)cc1
InChIInChI=1S/C26H19N7S.ClH/c1-2-5-18(6-3-1)17-33-25(30-31-32-33)19-7-4-8-21(15-19)29-23-11-12-27-24-16-20(9-10-22(23)24)26-28-13-14-34-26;/h1-16H,17H2,(H,27,29);1H
InChIKeyAQPDFJHBGYBLPU-UHFFFAOYSA-N
XLogP6.23
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.02
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-benzyltetrazol-5-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
The IUPAC name of N-[3-(1-benzyltetrazol-5-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride (CID 44532379) is N-[3-(1-benzyltetrazol-5-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride.
What is the SMILES notation for N-[3-(1-benzyltetrazol-5-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
The canonical SMILES for N-[3-(1-benzyltetrazol-5-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride is Cl.c1ccc(Cn2nnnc2-c2cccc(Nc3ccnc4cc(-c5nccs5)ccc34)c2)cc1.
What is the InChIKey of N-[3-(1-benzyltetrazol-5-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
The InChIKey is AQPDFJHBGYBLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N7S.ClH/c1-2-5-18(6-3-1)17-33-25(30-31-32-33)19-7-4-8-21(15-19)29-23-11-12-27-24-16-20(9-10-22(23)24)26-28-13-14-34-26;/h1-16H,17H2,(H,27,29);1H.
What are the key properties of N-[3-(1-benzyltetrazol-5-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride?
N-[3-(1-benzyltetrazol-5-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride has a molecular weight of 498.02 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzyltetrazol-5-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride is sourced from PubChem (CID 44532379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).