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

C20H20FN5O2S — CID 89499750

IUPACtrans-(2R,3R)-3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol
SMILESOC1CCC[C@@H](Nc2nc3ccc(Cn4cnc5cc(F)cnc54)cc3s2)[C@H]1O
InChIInChI=1S/C20H20FN5O2S/c21-12-7-15-19(22-8-12)26(10-23-15)9-11-4-5-13-17(6-11)29-20(24-13)25-14-2-1-3-16(27)18(14)28/h4-8,10,14,16,18,27-28H,1-3,9H2,(H,24,25)/t14-,16?,18-/m1/s1
InChIKeyBUWOUFAEWFFRQO-OXPKRCOGSA-N
MW413.48 g/mol
LogP2.91
Rot. Bonds4

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

trans-(2R,3R)-3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol (PubChem CID 89499750) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is trans-(2R,3R)-3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol.

Molecular Properties

Compound Nametrans-(2R,3R)-3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol
PubChem CID89499750
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Nametrans-(2R,3R)-3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol
SMILESOC1CCC[C@@H](Nc2nc3ccc(Cn4cnc5cc(F)cnc54)cc3s2)[C@H]1O
InChIInChI=1S/C20H20FN5O2S/c21-12-7-15-19(22-8-12)26(10-23-15)9-11-4-5-13-17(6-11)29-20(24-13)25-14-2-1-3-16(27)18(14)28/h4-8,10,14,16,18,27-28H,1-3,9H2,(H,24,25)/t14-,16?,18-/m1/s1
InChIKeyBUWOUFAEWFFRQO-OXPKRCOGSA-N
XLogP2.91
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
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
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
(1R,2R)-1-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 71550551
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
2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89499106
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

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol?
The IUPAC name of 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) is trans-(2R,3R)-3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol.
What is the SMILES notation for trans-(2R,3R)-3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol?
The canonical SMILES for trans-(2R,3R)-3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol is OC1CCC[C@@H](Nc2nc3ccc(Cn4cnc5cc(F)cnc54)cc3s2)[C@H]1O.
What is the InChIKey of trans-(2R,3R)-3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol?
The InChIKey is BUWOUFAEWFFRQO-OXPKRCOGSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c21-12-7-15-19(22-8-12)26(10-23-15)9-11-4-5-13-17(6-11)29-20(24-13)25-14-2-1-3-16(27)18(14)28/h4-8,10,14,16,18,27-28H,1-3,9H2,(H,24,25)/t14-,16?,18-/m1/s1.
What are the key properties of trans-(2R,3R)-3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol?
trans-(2R,3R)-3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol has a molecular weight of 413.48 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-3-[[6-[(6-fluoroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexane-1,2-diol is sourced from PubChem (CID 89499750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).