3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile

C23H23N5O2S — CID 78108173

IUPAC3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile
SMILESCOc1cc2ncn(Cc3ccc4nc(NC5CCCCC5O)sc4c3)c2cc1C#N
InChIInChI=1S/C23H23N5O2S/c1-30-21-10-18-19(9-15(21)11-24)28(13-25-18)12-14-6-7-17-22(8-14)31-23(27-17)26-16-4-2-3-5-20(16)29/h6-10,13,16,20,29H,2-5,12H2,1H3,(H,26,27)
InChIKeyBOQFCZGOJNATHK-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.29
Rot. Bonds5

About 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile

3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile (PubChem CID 78108173) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile
PubChem CID78108173
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile
SMILESCOc1cc2ncn(Cc3ccc4nc(NC5CCCCC5O)sc4c3)c2cc1C#N
InChIInChI=1S/C23H23N5O2S/c1-30-21-10-18-19(9-15(21)11-24)28(13-25-18)12-14-6-7-17-22(8-14)31-23(27-17)26-16-4-2-3-5-20(16)29/h6-10,13,16,20,29H,2-5,12H2,1H3,(H,26,27)
InChIKeyBOQFCZGOJNATHK-UHFFFAOYSA-N
XLogP4.29
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile with MolForge

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Related Compounds

1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile
CID 78107821
2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89499106
2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 172729704
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
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
N-(cyclohexylmethyl)-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine
CID 71549589
6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine
CID 89498428
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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile?
The IUPAC name of 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile (CID 78108173) is 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile is COc1cc2ncn(Cc3ccc4nc(NC5CCCCC5O)sc4c3)c2cc1C#N.
What is the InChIKey of 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile?
The InChIKey is BOQFCZGOJNATHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-30-21-10-18-19(9-15(21)11-24)28(13-25-18)12-14-6-7-17-22(8-14)31-23(27-17)26-16-4-2-3-5-20(16)29/h6-10,13,16,20,29H,2-5,12H2,1H3,(H,26,27).
What are the key properties of 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile?
3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile has a molecular weight of 433.54 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile is sourced from PubChem (CID 78108173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).