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

C21H20F3N5OS — CID 86681222

IUPACtrans-(1R,2R)-2-[[6-[[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cc(C(F)(F)F)cnc43)cc2s1
InChIInChI=1S/C21H20F3N5OS/c22-21(23,24)13-8-16-19(25-9-13)29(11-26-16)10-12-5-6-15-18(7-12)31-20(28-15)27-14-3-1-2-4-17(14)30/h5-9,11,14,17,30H,1-4,10H2,(H,27,28)/t14-,17-/m1/s1
InChIKeyGAXMSUGQADXPDK-RHSMWYFYSA-N
MW447.49 g/mol
LogP4.82
Rot. Bonds4

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

trans-(1R,2R)-2-[[6-[[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 86681222) has the molecular formula C21H20F3N5OS and a molecular weight of 447.49 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[6-[[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID86681222
Molecular FormulaC21H20F3N5OS
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Nametrans-(1R,2R)-2-[[6-[[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cc(C(F)(F)F)cnc43)cc2s1
InChIInChI=1S/C21H20F3N5OS/c22-21(23,24)13-8-16-19(25-9-13)29(11-26-16)10-12-5-6-15-18(7-12)31-20(28-15)27-14-3-1-2-4-17(14)30/h5-9,11,14,17,30H,1-4,10H2,(H,27,28)/t14-,17-/m1/s1
InChIKeyGAXMSUGQADXPDK-RHSMWYFYSA-N
XLogP4.82
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-(1R,2R)-2-[[6-[[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[6-[[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 86681222) is trans-(1R,2R)-2-[[6-[[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[6-[[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[6-[[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cc(C(F)(F)F)cnc43)cc2s1.
What is the InChIKey of trans-(1R,2R)-2-[[6-[[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is GAXMSUGQADXPDK-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H20F3N5OS/c22-21(23,24)13-8-16-19(25-9-13)29(11-26-16)10-12-5-6-15-18(7-12)31-20(28-15)27-14-3-1-2-4-17(14)30/h5-9,11,14,17,30H,1-4,10H2,(H,27,28)/t14-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6-[[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[6-[[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 447.49 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[6-[[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 86681222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).