3-[[6-[[6-(1,2,4-triazol-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol

C22H22N8O2S — CID 89498860

IUPAC3-[[6-[[6-(1,2,4-triazol-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol
SMILESOC1CCCC(Nc2nc3ccc(Cn4cnc5cc(-n6cncn6)cnc54)cc3s2)C1O
InChIInChI=1S/C22H22N8O2S/c31-18-3-1-2-16(20(18)32)28-22-27-15-5-4-13(6-19(15)33-22)9-29-12-25-17-7-14(8-24-21(17)29)30-11-23-10-26-30/h4-8,10-12,16,18,20,31-32H,1-3,9H2,(H,27,28)
InChIKeyQVZIOQTUFYZNFY-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.36
Rot. Bonds5

About 3-[[6-[[6-(1,2,4-triazol-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol

3-[[6-[[6-(1,2,4-triazol-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol (PubChem CID 89498860) has the molecular formula C22H22N8O2S and a molecular weight of 462.54 g/mol. Its IUPAC name is 3-[[6-[[6-(1,2,4-triazol-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol.

Molecular Properties

Compound Name3-[[6-[[6-(1,2,4-triazol-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol
PubChem CID89498860
Molecular FormulaC22H22N8O2S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Name3-[[6-[[6-(1,2,4-triazol-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol
SMILESOC1CCCC(Nc2nc3ccc(Cn4cnc5cc(-n6cncn6)cnc54)cc3s2)C1O
InChIInChI=1S/C22H22N8O2S/c31-18-3-1-2-16(20(18)32)28-22-27-15-5-4-13(6-19(15)33-22)9-29-12-25-17-7-14(8-24-21(17)29)30-11-23-10-26-30/h4-8,10-12,16,18,20,31-32H,1-3,9H2,(H,27,28)
InChIKeyQVZIOQTUFYZNFY-UHFFFAOYSA-N
XLogP2.36
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[[6-[[6-(1,2,4-triazol-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(2R,3R)-3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol
CID 89499750
cis-(1S,2R)-2-[[6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 71549722
trans-(1R,2R)-2-[[6-[[6-(methylsulfanylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 71550850
N-cyclohexyl-6-[(6-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 123235378
trans-(1R,2R)-2-[[6-[[6-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 71549176
2-[[6-[[6-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 78108525
trans-(1R,2R)-2-[[6-[(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89498450
2-[[6-[(5-methylsulfonylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 78107776
3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 126761236
6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 123216323
trans-(1R,2R)-2-[[6-[(6-bromo-5-methoxyimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89498650
[(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol
CID 71550416

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[6-(1,2,4-triazol-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol?
The IUPAC name of 3-[[6-[[6-(1,2,4-triazol-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol (CID 89498860) is 3-[[6-[[6-(1,2,4-triazol-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol.
What is the SMILES notation for 3-[[6-[[6-(1,2,4-triazol-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol?
The canonical SMILES for 3-[[6-[[6-(1,2,4-triazol-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol is OC1CCCC(Nc2nc3ccc(Cn4cnc5cc(-n6cncn6)cnc54)cc3s2)C1O.
What is the InChIKey of 3-[[6-[[6-(1,2,4-triazol-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol?
The InChIKey is QVZIOQTUFYZNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2S/c31-18-3-1-2-16(20(18)32)28-22-27-15-5-4-13(6-19(15)33-22)9-29-12-25-17-7-14(8-24-21(17)29)30-11-23-10-26-30/h4-8,10-12,16,18,20,31-32H,1-3,9H2,(H,27,28).
What are the key properties of 3-[[6-[[6-(1,2,4-triazol-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol?
3-[[6-[[6-(1,2,4-triazol-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol has a molecular weight of 462.54 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[6-(1,2,4-triazol-1-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol is sourced from PubChem (CID 89498860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).