3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole

C33H19N9OS2 — CID 141008274

IUPAC3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole
SMILESc1ccc2nc(-c3nc(-c4ccsn4)c(-c4nccs4)c4c(-c5cc[nH]n5)c(-c5ncc[nH]5)c(-c5ccon5)cc34)ccc2c1
InChIInChI=1S/C33H19N9OS2/c1-2-4-21-18(3-1)5-6-24(38-21)30-20-17-19(22-8-14-43-41-22)27(32-34-11-12-35-32)28(23-7-10-37-40-23)26(20)29(33-36-13-16-44-33)31(39-30)25-9-15-45-42-25/h1-17H,(H,34,35)(H,37,40)
InChIKeyNWHRJKIROZHUCI-UHFFFAOYSA-N
MW621.71 g/mol
LogP8.13
Rot. Bonds6

About 3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole

3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole (PubChem CID 141008274) has the molecular formula C33H19N9OS2 and a molecular weight of 621.71 g/mol. Its IUPAC name is 3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole
PubChem CID141008274
Molecular FormulaC33H19N9OS2
Molecular Weight621.71 g/mol
Exact Mass621.12
IUPAC Name3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole
SMILESc1ccc2nc(-c3nc(-c4ccsn4)c(-c4nccs4)c4c(-c5cc[nH]n5)c(-c5ncc[nH]5)c(-c5ccon5)cc34)ccc2c1
InChIInChI=1S/C33H19N9OS2/c1-2-4-21-18(3-1)5-6-24(38-21)30-20-17-19(22-8-14-43-41-22)27(32-34-11-12-35-32)28(23-7-10-37-40-23)26(20)29(33-36-13-16-44-33)31(39-30)25-9-15-45-42-25/h1-17H,(H,34,35)(H,37,40)
InChIKeyNWHRJKIROZHUCI-UHFFFAOYSA-N
XLogP8.13
TPSA134.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole with MolForge

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Related Compounds

4-(1,3-benzothiazol-2-yl)-3-[5-[6-pyridazin-3-yl-5-(1,2-thiazol-3-yl)pyrimidin-4-yl]-1H-pyrazol-4-yl]-1,2-oxazole
CID 136500365
4-[4-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-3-[3-[6-pyridazin-3-yl-5-(1,2-thiazol-3-yl)pyrimidin-4-yl]-1H-pyrazol-4-yl]-1,2-oxazole
CID 136650165
3-[3-(1H-indol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)indazol-3-yl]-1,2-oxazole
CID 140977162
3-[7-isoquinolin-1-yl-6-(1H-pyrazol-3-yl)-1-quinolin-2-yl-5-(1,3-thiazol-2-yl)-2-thiophen-2-yl-3H-benzotriazol-4-yl]-1,2-oxazole
CID 140997320
3-[4-(1H-imidazol-2-yl)-1-thiophen-2-yl-5-(2H-triazol-4-yl)pyrazol-3-yl]-1,2-oxazole
CID 141028368
3-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-3-pyridin-2-yl-4-quinolin-2-yl-4-thiophen-2-yl-5-(2H-triazol-4-yl)cyclohexa-1,5-dien-1-yl]-1,2-oxazole
CID 141028379
3-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole
CID 141064053
3-[2-cinnolin-3-yl-6-(1H-indazol-3-yl)-4-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-5,7-bis(1,3-thiazol-2-yl)-2H-quinazolin-8-yl]-1,2-oxazole
CID 141064198
3-[6-(1,5-naphthyridin-2-yl)-2-(7H-purin-2-yl)-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)quinazolin-5-yl]-1,2-oxazole
CID 141069864
3-[6-(1,3-benzothiazol-2-yl)-2-(1H-imidazol-2-yl)-7-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-1H-benzimidazol-4-yl]-1,2-oxazole
CID 141223555
2-methyl-1,3-benzothiazole;1-methylimidazole;2-methylnaphthalene;3-methyl-1,2-oxazole;2-methyl-1-oxidopyridin-1-ium;2-methylpyrazine;4-methyl-1H-pyrazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;2-methyl-1,3,4-thiadiazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole
CID 157757039
benzene;bis(1H-benzimidazole);1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;ethane;1H-imidazole;bis(1H-indazole);bis(1H-indole);2-methyl-1,3-benzothiazole;3-methyl-1,2-benzoxazole;2-methyl-[1,3]thiazolo[4,5-b]pyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;naphthalene;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;bis(thieno[2,3-b]pyrazine);bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine);thiophene
CID 157850467

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole?
The IUPAC name of 3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole (CID 141008274) is 3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole.
What is the SMILES notation for 3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole?
The canonical SMILES for 3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole is c1ccc2nc(-c3nc(-c4ccsn4)c(-c4nccs4)c4c(-c5cc[nH]n5)c(-c5ncc[nH]5)c(-c5ccon5)cc34)ccc2c1.
What is the InChIKey of 3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole?
The InChIKey is NWHRJKIROZHUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N9OS2/c1-2-4-21-18(3-1)5-6-24(38-21)30-20-17-19(22-8-14-43-41-22)27(32-34-11-12-35-32)28(23-7-10-37-40-23)26(20)29(33-36-13-16-44-33)31(39-30)25-9-15-45-42-25/h1-17H,(H,34,35)(H,37,40).
What are the key properties of 3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole?
3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole has a molecular weight of 621.71 g/mol, XLogP of 8.13, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole is sourced from PubChem (CID 141008274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).