3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid

C21H21N5O2S — CID 126761236

IUPAC3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cnc2c(c1)ncn2Cc1ccc2nc(NC3CCCCC3)sc2c1
InChIInChI=1S/C21H21N5O2S/c27-20(28)14-9-17-19(22-10-14)26(12-23-17)11-13-6-7-16-18(8-13)29-21(25-16)24-15-4-2-1-3-5-15/h6-10,12,15H,1-5,11H2,(H,24,25)(H,27,28)
InChIKeyUTJHHEHPRPEKFU-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.53
Rot. Bonds5

About 3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid

3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 126761236) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
PubChem CID126761236
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cnc2c(c1)ncn2Cc1ccc2nc(NC3CCCCC3)sc2c1
InChIInChI=1S/C21H21N5O2S/c27-20(28)14-9-17-19(22-10-14)26(12-23-17)11-13-6-7-16-18(8-13)29-21(25-16)24-15-4-2-1-3-5-15/h6-10,12,15H,1-5,11H2,(H,24,25)(H,27,28)
InChIKeyUTJHHEHPRPEKFU-UHFFFAOYSA-N
XLogP4.53
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid with MolForge

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Related Compounds

N-cyclohexyl-6-[(6-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 123235378
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
(E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid
CID 126761159
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
3-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 152634661
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
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-(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
[(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol
CID 71550416
6-[(5-bromo-7-fluorobenzimidazol-1-yl)methyl]-N-cyclohexyl-1,3-benzothiazol-2-amine
CID 126761285
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
6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 123216323

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid (CID 126761236) is 3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid is O=C(O)c1cnc2c(c1)ncn2Cc1ccc2nc(NC3CCCCC3)sc2c1.
What is the InChIKey of 3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid?
The InChIKey is UTJHHEHPRPEKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c27-20(28)14-9-17-19(22-10-14)26(12-23-17)11-13-6-7-16-18(8-13)29-21(25-16)24-15-4-2-1-3-5-15/h6-10,12,15H,1-5,11H2,(H,24,25)(H,27,28).
What are the key properties of 3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid?
3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 407.50 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126761236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).