trans-(1R,2R)-2-[[6-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C22H21F3N4O2S — CID 89498449

IUPACtrans-(1R,2R)-2-[[6-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cc(OC(F)(F)F)ccc43)cc2s1
InChIInChI=1S/C22H21F3N4O2S/c23-22(24,25)31-14-6-8-18-17(10-14)26-12-29(18)11-13-5-7-16-20(9-13)32-21(28-16)27-15-3-1-2-4-19(15)30/h5-10,12,15,19,30H,1-4,11H2,(H,27,28)/t15-,19-/m1/s1
InChIKeyVQNDUYIKUOKUHV-DNVCBOLYSA-N
MW462.50 g/mol
LogP5.31
Rot. Bonds5

About trans-(1R,2R)-2-[[6-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[[6-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 89498449) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[6-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID89498449
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Nametrans-(1R,2R)-2-[[6-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cc(OC(F)(F)F)ccc43)cc2s1
InChIInChI=1S/C22H21F3N4O2S/c23-22(24,25)31-14-6-8-18-17(10-14)26-12-29(18)11-13-5-7-16-20(9-13)32-21(28-16)27-15-3-1-2-4-19(15)30/h5-10,12,15,19,30H,1-4,11H2,(H,27,28)/t15-,19-/m1/s1
InChIKeyVQNDUYIKUOKUHV-DNVCBOLYSA-N
XLogP5.31
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[6-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 89498449) is trans-(1R,2R)-2-[[6-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[6-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[6-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cc(OC(F)(F)F)ccc43)cc2s1.
What is the InChIKey of trans-(1R,2R)-2-[[6-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is VQNDUYIKUOKUHV-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c23-22(24,25)31-14-6-8-18-17(10-14)26-12-29(18)11-13-5-7-16-20(9-13)32-21(28-16)27-15-3-1-2-4-19(15)30/h5-10,12,15,19,30H,1-4,11H2,(H,27,28)/t15-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[6-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 462.50 g/mol, XLogP of 5.31, 5 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-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 89498449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).