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

C21H21FN4OS — CID 86681114

IUPACtrans-(1R,2R)-2-[[6-[(5-fluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cc(F)ccc43)cc2s1
InChIInChI=1S/C21H21FN4OS/c22-14-6-8-18-17(10-14)23-12-26(18)11-13-5-7-16-20(9-13)28-21(25-16)24-15-3-1-2-4-19(15)27/h5-10,12,15,19,27H,1-4,11H2,(H,24,25)/t15-,19-/m1/s1
InChIKeyMZEWZNHLWHFFJB-DNVCBOLYSA-N
MW396.49 g/mol
LogP4.55
Rot. Bonds4

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

trans-(1R,2R)-2-[[6-[(5-fluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 86681114) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[(5-fluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[6-[(5-fluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID86681114
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Nametrans-(1R,2R)-2-[[6-[(5-fluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cc(F)ccc43)cc2s1
InChIInChI=1S/C21H21FN4OS/c22-14-6-8-18-17(10-14)23-12-26(18)11-13-5-7-16-20(9-13)28-21(25-16)24-15-3-1-2-4-19(15)27/h5-10,12,15,19,27H,1-4,11H2,(H,24,25)/t15-,19-/m1/s1
InChIKeyMZEWZNHLWHFFJB-DNVCBOLYSA-N
XLogP4.55
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.55
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-fluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[6-[(5-fluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 86681114) is trans-(1R,2R)-2-[[6-[(5-fluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[6-[(5-fluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[6-[(5-fluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cc(F)ccc43)cc2s1.
What is the InChIKey of trans-(1R,2R)-2-[[6-[(5-fluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is MZEWZNHLWHFFJB-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c22-14-6-8-18-17(10-14)23-12-26(18)11-13-5-7-16-20(9-13)28-21(25-16)24-15-3-1-2-4-19(15)27/h5-10,12,15,19,27H,1-4,11H2,(H,24,25)/t15-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6-[(5-fluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[6-[(5-fluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 396.49 g/mol, XLogP of 4.55, 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-fluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 86681114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).