3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C20H20FN5OS — CID 123139642

IUPAC3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCCC(Nc2nc3ccc(Cn4cnc5cc(F)cnc54)cc3s2)C1
InChIInChI=1S/C20H20FN5OS/c21-13-7-17-19(22-9-13)26(11-23-17)10-12-4-5-16-18(6-12)28-20(25-16)24-14-2-1-3-15(27)8-14/h4-7,9,11,14-15,27H,1-3,8,10H2,(H,24,25)
InChIKeyCLNBDRWRRWALJG-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.94
Rot. Bonds4

About 3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 123139642) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID123139642
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC Name3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCCC(Nc2nc3ccc(Cn4cnc5cc(F)cnc54)cc3s2)C1
InChIInChI=1S/C20H20FN5OS/c21-13-7-17-19(22-9-13)26(11-23-17)10-12-4-5-16-18(6-12)28-20(25-16)24-14-2-1-3-15(27)8-14/h4-7,9,11,14-15,27H,1-3,8,10H2,(H,24,25)
InChIKeyCLNBDRWRRWALJG-UHFFFAOYSA-N
XLogP3.94
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 123139642) is 3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is OC1CCCC(Nc2nc3ccc(Cn4cnc5cc(F)cnc54)cc3s2)C1.
What is the InChIKey of 3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is CLNBDRWRRWALJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5OS/c21-13-7-17-19(22-9-13)26(11-23-17)10-12-4-5-16-18(6-12)28-20(25-16)24-14-2-1-3-15(27)8-14/h4-7,9,11,14-15,27H,1-3,8,10H2,(H,24,25).
What are the key properties of 3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 397.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 123139642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).