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

C21H21N5O3S — CID 172748007

IUPAC3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]imidazo[4,5-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc2cccnc2n1Cc1cccc2sc(NC3CCCCC3O)nc12
InChIInChI=1S/C21H21N5O3S/c27-15-8-2-1-6-13(15)24-21-25-17-12(5-3-9-16(17)30-21)11-26-18-14(7-4-10-22-18)23-19(26)20(28)29/h3-5,7,9-10,13,15,27H,1-2,6,8,11H2,(H,24,25)(H,28,29)
InChIKeyJZHQCEMRIIULRC-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.50
Rot. Bonds5

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

3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]imidazo[4,5-b]pyridine-2-carboxylic acid (PubChem CID 172748007) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]imidazo[4,5-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]imidazo[4,5-b]pyridine-2-carboxylic acid
PubChem CID172748007
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]imidazo[4,5-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc2cccnc2n1Cc1cccc2sc(NC3CCCCC3O)nc12
InChIInChI=1S/C21H21N5O3S/c27-15-8-2-1-6-13(15)24-21-25-17-12(5-3-9-16(17)30-21)11-26-18-14(7-4-10-22-18)23-19(26)20(28)29/h3-5,7,9-10,13,15,27H,1-2,6,8,11H2,(H,24,25)(H,28,29)
InChIKeyJZHQCEMRIIULRC-UHFFFAOYSA-N
XLogP3.50
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]benzimidazol-2-yl]ethanone
CID 172757597
3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide
CID 172814960
3-(2-methylpropyl)imidazo[4,5-b]pyridine-2-carboxylic acid
CID 84684642
2-bromo-4-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazole
CID 172682989
[(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol
CID 71550416
6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 123216323
4-benzyl-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrido[2,3-b]pyrazin-3-one
CID 53021545
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
4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid
CID 172855612
trans-(1R,2R)-2-[(6-pyridin-3-yloxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol
CID 59333446
2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole
CID 51485104
2-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-(2-phenylethyl)pyrido[2,3-b]pyrazin-3-one
CID 134798452

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]imidazo[4,5-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]imidazo[4,5-b]pyridine-2-carboxylic acid (CID 172748007) is 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]imidazo[4,5-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]imidazo[4,5-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]imidazo[4,5-b]pyridine-2-carboxylic acid is O=C(O)c1nc2cccnc2n1Cc1cccc2sc(NC3CCCCC3O)nc12.
What is the InChIKey of 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]imidazo[4,5-b]pyridine-2-carboxylic acid?
The InChIKey is JZHQCEMRIIULRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c27-15-8-2-1-6-13(15)24-21-25-17-12(5-3-9-16(17)30-21)11-26-18-14(7-4-10-22-18)23-19(26)20(28)29/h3-5,7,9-10,13,15,27H,1-2,6,8,11H2,(H,24,25)(H,28,29).
What are the key properties of 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]imidazo[4,5-b]pyridine-2-carboxylic acid?
3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]imidazo[4,5-b]pyridine-2-carboxylic acid has a molecular weight of 423.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-4-yl]methyl]imidazo[4,5-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 172748007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).