1-[1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-methoxy-4-methylpentan-1-one

C24H25F3N4O2S — CID 58397411

IUPAC1-[1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-methoxy-4-methylpentan-1-one
SMILESCCn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)CCC(C)(C)OC)ccc21
InChIInChI=1S/C24H25F3N4O2S/c1-5-31-18-9-6-14(19(32)10-11-23(2,3)33-4)12-17(18)28-21(31)30-22-29-16-8-7-15(24(25,26)27)13-20(16)34-22/h6-9,12-13H,5,10-11H2,1-4H3,(H,28,29,30)
InChIKeyCYNAWXNRVFTBIM-UHFFFAOYSA-N
MW490.55 g/mol
LogP6.82
Rot. Bonds8

About 1-[1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-methoxy-4-methylpentan-1-one

1-[1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-methoxy-4-methylpentan-1-one (PubChem CID 58397411) has the molecular formula C24H25F3N4O2S and a molecular weight of 490.55 g/mol. Its IUPAC name is 1-[1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-methoxy-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-methoxy-4-methylpentan-1-one
PubChem CID58397411
Molecular FormulaC24H25F3N4O2S
Molecular Weight490.55 g/mol
Exact Mass490.17
IUPAC Name1-[1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-methoxy-4-methylpentan-1-one
SMILESCCn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)CCC(C)(C)OC)ccc21
InChIInChI=1S/C24H25F3N4O2S/c1-5-31-18-9-6-14(19(32)10-11-23(2,3)33-4)12-17(18)28-21(31)30-22-29-16-8-7-15(24(25,26)27)13-20(16)34-22/h6-9,12-13H,5,10-11H2,1-4H3,(H,28,29,30)
InChIKeyCYNAWXNRVFTBIM-UHFFFAOYSA-N
XLogP6.82
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-propylbenzimidazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 16279319
1-Methyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzimidazole-5-carboxylic acid dimethylcarbamoylmethyl-amide
CID 86656833
Bach1-IN-1
CID 86656888
2-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117093012
N-(2-acetamido-1,3-benzothiazol-4-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 11619559
1-Methyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid ((S)-1-dimethylcarbamoyl-ethyl)-amide
CID 53356122
1-Methyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-((S)-3-methoxy-piperidin-1-yl)-2-oxo-ethyl]amide
CID 53356123
1-Methyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-((R)-3-methoxy-piperidin-1-yl)-2-oxo-ethyl]amide
CID 53356124
2-(5,6-Difluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzoimidazole-5-carboxylic acid
CID 53356439
2-(5,6-Difluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzoimidazole-5-carboxylic acid (2-hydroxy-ethyl)-amide
CID 53356440
2-(5,6-Difluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 53356441
5-[4-[1-Methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutoxy]pentan-2-one
CID 58397380

Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-methoxy-4-methylpentan-1-one?
The IUPAC name of 1-[1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-methoxy-4-methylpentan-1-one (CID 58397411) is 1-[1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-methoxy-4-methylpentan-1-one.
What is the SMILES notation for 1-[1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-methoxy-4-methylpentan-1-one?
The canonical SMILES for 1-[1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-methoxy-4-methylpentan-1-one is CCn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)CCC(C)(C)OC)ccc21.
What is the InChIKey of 1-[1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-methoxy-4-methylpentan-1-one?
The InChIKey is CYNAWXNRVFTBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2S/c1-5-31-18-9-6-14(19(32)10-11-23(2,3)33-4)12-17(18)28-21(31)30-22-29-16-8-7-15(24(25,26)27)13-20(16)34-22/h6-9,12-13H,5,10-11H2,1-4H3,(H,28,29,30).
What are the key properties of 1-[1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-methoxy-4-methylpentan-1-one?
1-[1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-methoxy-4-methylpentan-1-one has a molecular weight of 490.55 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-methoxy-4-methylpentan-1-one is sourced from PubChem (CID 58397411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).