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

C21H20F2N4OS — CID 86681109

IUPACtrans-(1R,2R)-2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cc(F)c(F)cc43)cc2s1
InChIInChI=1S/C21H20F2N4OS/c22-13-8-17-18(9-14(13)23)27(11-24-17)10-12-5-6-16-20(7-12)29-21(26-16)25-15-3-1-2-4-19(15)28/h5-9,11,15,19,28H,1-4,10H2,(H,25,26)/t15-,19-/m1/s1
InChIKeyAQJHHSHCKOFLIN-DNVCBOLYSA-N
MW414.48 g/mol
LogP4.69
Rot. Bonds4

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

trans-(1R,2R)-2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 86681109) has the molecular formula C21H20F2N4OS and a molecular weight of 414.48 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID86681109
Molecular FormulaC21H20F2N4OS
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Nametrans-(1R,2R)-2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cc(F)c(F)cc43)cc2s1
InChIInChI=1S/C21H20F2N4OS/c22-13-8-17-18(9-14(13)23)27(11-24-17)10-12-5-6-16-20(7-12)29-21(26-16)25-15-3-1-2-4-19(15)28/h5-9,11,15,19,28H,1-4,10H2,(H,25,26)/t15-,19-/m1/s1
InChIKeyAQJHHSHCKOFLIN-DNVCBOLYSA-N
XLogP4.69
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 86681109) is trans-(1R,2R)-2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cc(F)c(F)cc43)cc2s1.
What is the InChIKey of trans-(1R,2R)-2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is AQJHHSHCKOFLIN-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H20F2N4OS/c22-13-8-17-18(9-14(13)23)27(11-24-17)10-12-5-6-16-20(7-12)29-21(26-16)25-15-3-1-2-4-19(15)28/h5-9,11,15,19,28H,1-4,10H2,(H,25,26)/t15-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 414.48 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 86681109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).