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

C22H21N5OS — CID 78107821

IUPAC1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)ncn2Cc1ccc2nc(NC3CCCCC3O)sc2c1
InChIInChI=1S/C22H21N5OS/c23-11-14-6-8-19-18(9-14)24-13-27(19)12-15-5-7-17-21(10-15)29-22(26-17)25-16-3-1-2-4-20(16)28/h5-10,13,16,20,28H,1-4,12H2,(H,25,26)
InChIKeyHMXUYUWRQNNZCN-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.28
Rot. Bonds4

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

1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 78107821) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID78107821
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)ncn2Cc1ccc2nc(NC3CCCCC3O)sc2c1
InChIInChI=1S/C22H21N5OS/c23-11-14-6-8-19-18(9-14)24-13-27(19)12-15-5-7-17-21(10-15)29-22(26-17)25-16-3-1-2-4-20(16)28/h5-10,13,16,20,28H,1-4,12H2,(H,25,26)
InChIKeyHMXUYUWRQNNZCN-UHFFFAOYSA-N
XLogP4.28
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile (CID 78107821) is 1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile is N#Cc1ccc2c(c1)ncn2Cc1ccc2nc(NC3CCCCC3O)sc2c1.
What is the InChIKey of 1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is HMXUYUWRQNNZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c23-11-14-6-8-19-18(9-14)24-13-27(19)12-15-5-7-17-21(10-15)29-22(26-17)25-16-3-1-2-4-20(16)28/h5-10,13,16,20,28H,1-4,12H2,(H,25,26).
What are the key properties of 1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile?
1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 403.51 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 78107821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).