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

C21H23N5O3S2 — CID 78107776

IUPAC2-[[6-[(5-methylsulfonylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCS(=O)(=O)c1ccc2ncn(Cc3ccc4nc(NC5CCCCC5O)sc4c3)c2n1
InChIInChI=1S/C21H23N5O3S2/c1-31(28,29)19-9-8-16-20(25-19)26(12-22-16)11-13-6-7-15-18(10-13)30-21(24-15)23-14-4-2-3-5-17(14)27/h6-10,12,14,17,27H,2-5,11H2,1H3,(H,23,24)
InChIKeyXNEIAVOFSZLYNR-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.21
Rot. Bonds5

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

2-[[6-[(5-methylsulfonylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 78107776) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[[6-[(5-methylsulfonylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[[6-[(5-methylsulfonylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID78107776
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC Name2-[[6-[(5-methylsulfonylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCS(=O)(=O)c1ccc2ncn(Cc3ccc4nc(NC5CCCCC5O)sc4c3)c2n1
InChIInChI=1S/C21H23N5O3S2/c1-31(28,29)19-9-8-16-20(25-19)26(12-22-16)11-13-6-7-15-18(10-13)30-21(24-15)23-14-4-2-3-5-17(14)27/h6-10,12,14,17,27H,2-5,11H2,1H3,(H,23,24)
InChIKeyXNEIAVOFSZLYNR-UHFFFAOYSA-N
XLogP3.21
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

trans-(1R,2R)-2-[[6-[(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89498450
trans-(1R,2R)-2-[[6-[(6-bromo-5-methoxyimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89498650
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
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-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89499106
6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 123216323
2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 172729704
2-[[6-[[6-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 78108525
2-[[6-[[5-(2-hydroxyethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89498779
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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5-methylsulfonylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 2-[[6-[(5-methylsulfonylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 78107776) is 2-[[6-[(5-methylsulfonylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 2-[[6-[(5-methylsulfonylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 2-[[6-[(5-methylsulfonylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is CS(=O)(=O)c1ccc2ncn(Cc3ccc4nc(NC5CCCCC5O)sc4c3)c2n1.
What is the InChIKey of 2-[[6-[(5-methylsulfonylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is XNEIAVOFSZLYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-31(28,29)19-9-8-16-20(25-19)26(12-22-16)11-13-6-7-15-18(10-13)30-21(24-15)23-14-4-2-3-5-17(14)27/h6-10,12,14,17,27H,2-5,11H2,1H3,(H,23,24).
What are the key properties of 2-[[6-[(5-methylsulfonylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
2-[[6-[(5-methylsulfonylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 457.58 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(5-methylsulfonylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 78107776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).