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

C37H23N9OS2 — CID 140997320

IUPAC3-[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
SMILESc1csc(N2Nc3c(-c4ccon4)c(-c4nccs4)c(-c4cc[nH]n4)c(-c4nccc5ccccc45)c3N2c2ccc3ccccc3n2)c1
InChIInChI=1S/C37H23N9OS2/c1-3-8-24-22(6-1)13-16-38-34(24)33-30(26-14-17-40-42-26)32(37-39-18-21-49-37)31(27-15-19-47-44-27)35-36(33)45(46(43-35)29-10-5-20-48-29)28-12-11-23-7-2-4-9-25(23)41-28/h1-21,43H,(H,40,42)
InChIKeyNCIZNJVKBZDPTH-UHFFFAOYSA-N
MW673.79 g/mol
LogP9.58
Rot. Bonds6

About 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

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 (PubChem CID 140997320) has the molecular formula C37H23N9OS2 and a molecular weight of 673.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID140997320
Molecular FormulaC37H23N9OS2
Molecular Weight673.79 g/mol
Exact Mass673.15
IUPAC Name3-[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
SMILESc1csc(N2Nc3c(-c4ccon4)c(-c4nccs4)c(-c4cc[nH]n4)c(-c4nccc5ccccc45)c3N2c2ccc3ccccc3n2)c1
InChIInChI=1S/C37H23N9OS2/c1-3-8-24-22(6-1)13-16-38-34(24)33-30(26-14-17-40-42-26)32(37-39-18-21-49-37)31(27-15-19-47-44-27)35-36(33)45(46(43-35)29-10-5-20-48-29)28-12-11-23-7-2-4-9-25(23)41-28/h1-21,43H,(H,40,42)
InChIKeyNCIZNJVKBZDPTH-UHFFFAOYSA-N
XLogP9.58
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.79
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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-[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
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-[5-(1-Benzothiophen-2-yl)-1-naphthalen-1-yl-2-pyridin-2-yl-3,4-di(quinolin-2-yl)-3-(1,3-thiazol-2-yl)pyrazolidin-4-yl]-1,2-oxazole
CID 141125692
2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;1-tert-butylisoquinoline;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butyl-1,3-thiazole;3-tert-butyl-1,2,4-triazine;5-tert-butyl-1H-1,2,4-triazole
CID 159755186
cumene;2-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-imidazole;3-propan-2-ylisoquinoline;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole
CID 160694505
5,6-dimethyl-1H-benzimidazole;2,3-dimethyl-1-benzothiophene;2,3-dimethyl-5,6-dihydro-4H-cyclopenta[b]thiophene;2,3-dimethylindazole;1,2-dimethylindole;2,3-dimethyl-1H-indole;6,7-dimethylisoquinoline;2,3-dimethylnaphthalene;3,4-dimethyl-1,2-oxazole;2,3-dimethyl-5-phenylthiophene;2,3-dimethylpyrazine;1,4-dimethylpyrazole;1,5-dimethylpyrazole;tetrakis(4,5-dimethyl-1H-pyrazole);bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(4,5-dimethylpyrimidine);bis(4,5-dimethyl-1,3-thiazole);bis(2,3-dimethylthiophene);3,4-dimethylthiophene;1,2-xylene
CID 161464529

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1csc(N2Nc3c(-c4ccon4)c(-c4nccs4)c(-c4cc[nH]n4)c(-c4nccc5ccccc45)c3N2c2ccc3ccccc3n2)c1.
What is the InChIKey of 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?
The InChIKey is NCIZNJVKBZDPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N9OS2/c1-3-8-24-22(6-1)13-16-38-34(24)33-30(26-14-17-40-42-26)32(37-39-18-21-49-37)31(27-15-19-47-44-27)35-36(33)45(46(43-35)29-10-5-20-48-29)28-12-11-23-7-2-4-9-25(23)41-28/h1-21,43H,(H,40,42).
What are the key properties of 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?
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 has a molecular weight of 673.79 g/mol, XLogP of 9.58, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140997320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).