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

C21H20F2N4OS — CID 89499106

IUPAC2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCCCC1Nc1nc2ccc(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)
InChIKeyAQJHHSHCKOFLIN-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.69
Rot. Bonds4

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

2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 89499106) has the molecular formula C21H20F2N4OS and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID89499106
Molecular FormulaC21H20F2N4OS
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Name2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCCCC1Nc1nc2ccc(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)
InChIKeyAQJHHSHCKOFLIN-UHFFFAOYSA-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

Analyze 2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

trans-(1R,2R)-2-[[6-[[5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 86681118
1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile
CID 78107821
2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 172729704
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
2-[[6-[[5-(2-hydroxyethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89498779
3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile
CID 78108173
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
2-[[6-[(5-methylsulfonylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 78107776
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-(benzimidazol-1-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol
CID 123678159
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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 89499106) is 2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is OC1CCCCC1Nc1nc2ccc(Cn3cnc4cc(F)c(F)cc43)cc2s1.
What is the InChIKey of 2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is AQJHHSHCKOFLIN-UHFFFAOYSA-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).
What are the key properties of 2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
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 2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 89499106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).