4-butoxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one

C24H25F3N4O3S — CID 58397391

IUPAC4-butoxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
SMILESCCCCOCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C24H25F3N4O3S/c1-3-4-11-33-12-5-6-20(32)15-7-10-19-18(13-15)28-22(31(19)2)30-23-29-17-9-8-16(14-21(17)35-23)34-24(25,26)27/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,28,29,30)
InChIKeyVSOFCIPIAFCMAC-UHFFFAOYSA-N
MW506.55 g/mol
LogP6.60
Rot. Bonds11

About 4-butoxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one

4-butoxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one (PubChem CID 58397391) has the molecular formula C24H25F3N4O3S and a molecular weight of 506.55 g/mol. Its IUPAC name is 4-butoxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one.

Molecular Properties

Compound Name4-butoxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
PubChem CID58397391
Molecular FormulaC24H25F3N4O3S
Molecular Weight506.55 g/mol
Exact Mass506.16
IUPAC Name4-butoxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
SMILESCCCCOCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C24H25F3N4O3S/c1-3-4-11-33-12-5-6-20(32)15-7-10-19-18(13-15)28-22(31(19)2)30-23-29-17-9-8-16(14-21(17)35-23)34-24(25,26)27/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,28,29,30)
InChIKeyVSOFCIPIAFCMAC-UHFFFAOYSA-N
XLogP6.60
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

US10889571, Example 22
CID 146458765
US10889571, Example 97
CID 146507838
US10889571, Example 151
CID 146508273
US10889571, Example 157
CID 146509051
methyl N-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]carbamate
CID 44267450
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 16824215
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methyl amide
CID 77106020
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-(2-hydroxy-ethoxy)-ethyl]-amide
CID 86656778
US20240051952, Example 2e
CID 155083569
US20240051952, Example 3e
CID 155083700
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 18589921
N-methyl-4-[[2-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 171392073

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?
The IUPAC name of 4-butoxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one (CID 58397391) is 4-butoxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one.
What is the SMILES notation for 4-butoxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?
The canonical SMILES for 4-butoxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one is CCCCOCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.
What is the InChIKey of 4-butoxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?
The InChIKey is VSOFCIPIAFCMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3S/c1-3-4-11-33-12-5-6-20(32)15-7-10-19-18(13-15)28-22(31(19)2)30-23-29-17-9-8-16(14-21(17)35-23)34-24(25,26)27/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,28,29,30).
What are the key properties of 4-butoxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?
4-butoxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one has a molecular weight of 506.55 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one is sourced from PubChem (CID 58397391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).