N-methyl-1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

C21H20F3N5O2S — CID 53356335

IUPACN-methyl-1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2CC(C)C
InChIInChI=1S/C21H20F3N5O2S/c1-11(2)10-29-16-7-4-12(18(30)25-3)8-15(16)26-19(29)28-20-27-14-6-5-13(9-17(14)32-20)31-21(22,23)24/h4-9,11H,10H2,1-3H3,(H,25,30)(H,26,27,28)
InChIKeyBQHXHYLCOWDOBB-UHFFFAOYSA-N
MW463.49 g/mol
LogP5.30
Rot. Bonds6

About N-methyl-1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

N-methyl-1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 53356335) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is N-methyl-1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID53356335
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC NameN-methyl-1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2CC(C)C
InChIInChI=1S/C21H20F3N5O2S/c1-11(2)10-29-16-7-4-12(18(30)25-3)8-15(16)26-19(29)28-20-27-14-6-5-13(9-17(14)32-20)31-21(22,23)24/h4-9,11H,10H2,1-3H3,(H,25,30)(H,26,27,28)
InChIKeyBQHXHYLCOWDOBB-UHFFFAOYSA-N
XLogP5.30
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-methyl-1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 53356335) is N-methyl-1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-methyl-1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-methyl-1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is CNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2CC(C)C.
What is the InChIKey of N-methyl-1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is BQHXHYLCOWDOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c1-11(2)10-29-16-7-4-12(18(30)25-3)8-15(16)26-19(29)28-20-27-14-6-5-13(9-17(14)32-20)31-21(22,23)24/h4-9,11H,10H2,1-3H3,(H,25,30)(H,26,27,28).
What are the key properties of N-methyl-1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
N-methyl-1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 53356335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).