[(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol

C21H23N5OS — CID 71550416

IUPAC[(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol
SMILESOC[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cccnc43)cc2s1
InChIInChI=1S/C21H23N5OS/c27-12-15-4-1-2-5-16(15)24-21-25-17-8-7-14(10-19(17)28-21)11-26-13-23-18-6-3-9-22-20(18)26/h3,6-10,13,15-16,27H,1-2,4-5,11-12H2,(H,24,25)/t15-,16+/m0/s1
InChIKeyFFZJIIJMHVVTHO-JKSUJKDBSA-N
MW393.52 g/mol
LogP4.05
Rot. Bonds5

About [(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol

[(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol (PubChem CID 71550416) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is [(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol
PubChem CID71550416
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name[(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol
SMILESOC[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cccnc43)cc2s1
InChIInChI=1S/C21H23N5OS/c27-12-15-4-1-2-5-16(15)24-21-25-17-8-7-14(10-19(17)28-21)11-26-13-23-18-6-3-9-22-20(18)26/h3,6-10,13,15-16,27H,1-2,4-5,11-12H2,(H,24,25)/t15-,16+/m0/s1
InChIKeyFFZJIIJMHVVTHO-JKSUJKDBSA-N
XLogP4.05
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol?
The IUPAC name of [(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol (CID 71550416) is [(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol.
What is the SMILES notation for [(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol?
The canonical SMILES for [(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol is OC[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cccnc43)cc2s1.
What is the InChIKey of [(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol?
The InChIKey is FFZJIIJMHVVTHO-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H23N5OS/c27-12-15-4-1-2-5-16(15)24-21-25-17-8-7-14(10-19(17)28-21)11-26-13-23-18-6-3-9-22-20(18)26/h3,6-10,13,15-16,27H,1-2,4-5,11-12H2,(H,24,25)/t15-,16+/m0/s1.
What are the key properties of [(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol?
[(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol has a molecular weight of 393.52 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[[6-(imidazo[4,5-b]pyridin-3-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol is sourced from PubChem (CID 71550416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).