6-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one

C22H21F3N4O3S — CID 58397416

IUPAC6-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2ccc(C(=O)CCCCCO)cc21
InChIInChI=1S/C22H21F3N4O3S/c1-29-17-11-13(18(31)5-3-2-4-10-30)6-8-15(17)26-20(29)28-21-27-16-9-7-14(12-19(16)33-21)32-22(23,24)25/h6-9,11-12,30H,2-5,10H2,1H3,(H,26,27,28)
InChIKeyFLZBZBWKPBOTLZ-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.56
Rot. Bonds9

About 6-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one

6-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one (PubChem CID 58397416) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is 6-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one.

Molecular Properties

Compound Name6-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one
PubChem CID58397416
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Name6-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2ccc(C(=O)CCCCCO)cc21
InChIInChI=1S/C22H21F3N4O3S/c1-29-17-11-13(18(31)5-3-2-4-10-30)6-8-15(17)26-20(29)28-21-27-16-9-7-14(12-19(16)33-21)32-22(23,24)25/h6-9,11-12,30H,2-5,10H2,1H3,(H,26,27,28)
InChIKeyFLZBZBWKPBOTLZ-UHFFFAOYSA-N
XLogP5.56
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one with MolForge

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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
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
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-((S)-3-dimethylamino-pyrrolidin-1-yl)-2-oxo-ethyl]amide
CID 53343083
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-(2-dimethylamino-acetylamino)-ethyl]-amide
CID 53356229
N,N-bis(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 53356234

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one?
The IUPAC name of 6-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one (CID 58397416) is 6-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one.
What is the SMILES notation for 6-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one?
The canonical SMILES for 6-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2ccc(C(=O)CCCCCO)cc21.
What is the InChIKey of 6-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one?
The InChIKey is FLZBZBWKPBOTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-29-17-11-13(18(31)5-3-2-4-10-30)6-8-15(17)26-20(29)28-21-27-16-9-7-14(12-19(16)33-21)32-22(23,24)25/h6-9,11-12,30H,2-5,10H2,1H3,(H,26,27,28).
What are the key properties of 6-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one?
6-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one has a molecular weight of 478.50 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one is sourced from PubChem (CID 58397416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).