N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

C24H24F3N5O4S — CID 155083569

IUPACN-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCOCC1
InChIInChI=1S/C24H24F3N5O4S/c1-34-11-8-28-21(33)14-2-5-19-18(12-14)29-22(32(19)15-6-9-35-10-7-15)31-23-30-17-4-3-16(13-20(17)37-23)36-24(25,26)27/h2-5,12-13,15H,6-11H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyZWXXNUYIKHODJZ-UHFFFAOYSA-N
MW535.55 g/mol
LogP5.02
Rot. Bonds8

About N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 155083569) has the molecular formula C24H24F3N5O4S and a molecular weight of 535.55 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID155083569
Molecular FormulaC24H24F3N5O4S
Molecular Weight535.55 g/mol
Exact Mass535.15
IUPAC NameN-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCOCC1
InChIInChI=1S/C24H24F3N5O4S/c1-34-11-8-28-21(33)14-2-5-19-18(12-14)29-22(32(19)15-6-9-35-10-7-15)31-23-30-17-4-3-16(13-20(17)37-23)36-24(25,26)27/h2-5,12-13,15H,6-11H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyZWXXNUYIKHODJZ-UHFFFAOYSA-N
XLogP5.02
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-4-((6-(2-morpholinoethoxy)benzo[d]thiazol-2-ylamino)methyl)benzamide
CID 10436141
N-(2-aminophenyl)-4-((6-methoxybenzo[d]thiazol-2-ylamino)methyl)benzamide
CID 20786114
N-methyl-N-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-1,3-benzothiazole-6-carboxamide
CID 56596229
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405944
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405955
US10889571, Example 22
CID 146458765
US10889571, Example 163
CID 146507814
US10889571, Example 97
CID 146507838
US10889571, Example 159
CID 146507847
US10889571, Example 162
CID 146507923
US10889571, Example 151
CID 146508273
US10889571, Example 148
CID 146508285

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 155083569) is N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCOCC1.
What is the InChIKey of N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is ZWXXNUYIKHODJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4S/c1-34-11-8-28-21(33)14-2-5-19-18(12-14)29-22(32(19)15-6-9-35-10-7-15)31-23-30-17-4-3-16(13-20(17)37-23)36-24(25,26)27/h2-5,12-13,15H,6-11H2,1H3,(H,28,33)(H,29,30,31).
What are the key properties of N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 535.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).