4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylborinane-1-carbonitrile

C22H24BN5OS — CID 178050741

IUPAC4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylborinane-1-carbonitrile
SMILESCOc1cc(-c2cn3cc(C4CC(C)B(C#N)C(C)C4)nc3s2)cc2cn(C)nc12
InChIInChI=1S/C22H24BN5OS/c1-13-5-15(6-14(2)23(13)12-24)18-10-28-11-20(30-22(28)25-18)16-7-17-9-27(3)26-21(17)19(8-16)29-4/h7-11,13-15H,5-6H2,1-4H3
InChIKeySXHMGPABQLXKCK-UHFFFAOYSA-N
MW417.35 g/mol
LogP5.17
Rot. Bonds3

About 4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylborinane-1-carbonitrile

4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylborinane-1-carbonitrile (PubChem CID 178050741) has the molecular formula C22H24BN5OS and a molecular weight of 417.35 g/mol. Its IUPAC name is 4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylborinane-1-carbonitrile.

Molecular Properties

Compound Name4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylborinane-1-carbonitrile
PubChem CID178050741
Molecular FormulaC22H24BN5OS
Molecular Weight417.35 g/mol
Exact Mass417.18
IUPAC Name4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylborinane-1-carbonitrile
SMILESCOc1cc(-c2cn3cc(C4CC(C)B(C#N)C(C)C4)nc3s2)cc2cn(C)nc12
InChIInChI=1S/C22H24BN5OS/c1-13-5-15(6-14(2)23(13)12-24)18-10-28-11-20(30-22(28)25-18)16-7-17-9-27(3)26-21(17)19(8-16)29-4/h7-11,13-15H,5-6H2,1-4H3
InChIKeySXHMGPABQLXKCK-UHFFFAOYSA-N
XLogP5.17
TPSA68.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-[(2S,6S)-2,6-dimethylpiperidin-4-yl]-2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazole
CID 178050946
tert-butyl (2S,6R)-4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylpiperidine-1-carboxylate
CID 178050612
2-(7-methoxy-2-methylindazol-5-yl)-6-methylimidazo[2,1-b][1,3]thiazole
CID 178050629
2-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-7-boraspiro[3.5]nonane-7-carbonitrile
CID 178050799
4-[2-(8-methoxy-2-methylimidazo[1,2-a]pyridin-6-yl)imidazo[2,1-b][1,3]thiazol-6-yl]borinane-1-carbonitrile
CID 178050818
6-(azocan-5-yl)-2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazole
CID 178050596
2,7-dimethyl-5-(6-piperidin-4-ylimidazo[2,1-b][1,3]thiazol-2-yl)indazole-6-carbonitrile
CID 178050698
2-[7-(difluoromethyl)-2-methylindazol-5-yl]-6-piperidin-4-ylimidazo[2,1-b][1,3]thiazole
CID 178050953
6-(6-azaspiro[3.4]octan-2-yl)-2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazole
CID 178050682
tert-butyl 4-[2-(7-acetyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
CID 178050551
tert-butyl 4-[2-(7-ethyl-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
CID 178051074
tert-butyl 4-[2-(6-cyano-2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
CID 178050808

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylborinane-1-carbonitrile?
The IUPAC name of 4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylborinane-1-carbonitrile (CID 178050741) is 4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylborinane-1-carbonitrile.
What is the SMILES notation for 4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylborinane-1-carbonitrile?
The canonical SMILES for 4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylborinane-1-carbonitrile is COc1cc(-c2cn3cc(C4CC(C)B(C#N)C(C)C4)nc3s2)cc2cn(C)nc12.
What is the InChIKey of 4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylborinane-1-carbonitrile?
The InChIKey is SXHMGPABQLXKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BN5OS/c1-13-5-15(6-14(2)23(13)12-24)18-10-28-11-20(30-22(28)25-18)16-7-17-9-27(3)26-21(17)19(8-16)29-4/h7-11,13-15H,5-6H2,1-4H3.
What are the key properties of 4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylborinane-1-carbonitrile?
4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylborinane-1-carbonitrile has a molecular weight of 417.35 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylborinane-1-carbonitrile is sourced from PubChem (CID 178050741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).