(4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one

C21H19F3N4O2S — CID 58397527

IUPAC(4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
SMILESC[C@@H](O)CCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C
InChIInChI=1S/C21H19F3N4O2S/c1-11(29)3-8-17(30)12-4-7-16-15(9-12)25-19(28(16)2)27-20-26-14-6-5-13(21(22,23)24)10-18(14)31-20/h4-7,9-11,29H,3,8H2,1-2H3,(H,25,26,27)/t11-/m1/s1
InChIKeyMDNKJWNRAUYKIU-LLVKDONJSA-N
MW448.47 g/mol
LogP5.29
Rot. Bonds6

About (4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one

(4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one (PubChem CID 58397527) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is (4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one.

Molecular Properties

Compound Name(4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
PubChem CID58397527
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC Name(4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
SMILESC[C@@H](O)CCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C
InChIInChI=1S/C21H19F3N4O2S/c1-11(29)3-8-17(30)12-4-7-16-15(9-12)25-19(28(16)2)27-20-26-14-6-5-13(21(22,23)24)10-18(14)31-20/h4-7,9-11,29H,3,8H2,1-2H3,(H,25,26,27)/t11-/m1/s1
InChIKeyMDNKJWNRAUYKIU-LLVKDONJSA-N
XLogP5.29
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethoxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397719
4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397724
(2S)-2-methyl-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-1-morpholin-4-ylbutane-1,4-dione
CID 58397754
1-methyl-N-[2-(methylamino)-2-oxoethyl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360012
N-(1,5-dimethylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 134445468
1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87361154
4-hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]pentan-1-one
CID 58397838
2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide
CID 134445421
1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397699
5-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397711
N-[(2R)-2-hydroxypropyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656782
2-[1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]ethanone
CID 58397673

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
The IUPAC name of (4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one (CID 58397527) is (4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one.
What is the SMILES notation for (4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
The canonical SMILES for (4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one is C[C@@H](O)CCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C.
What is the InChIKey of (4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
The InChIKey is MDNKJWNRAUYKIU-LLVKDONJSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c1-11(29)3-8-17(30)12-4-7-16-15(9-12)25-19(28(16)2)27-20-26-14-6-5-13(21(22,23)24)10-18(14)31-20/h4-7,9-11,29H,3,8H2,1-2H3,(H,25,26,27)/t11-/m1/s1.
What are the key properties of (4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
(4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one has a molecular weight of 448.47 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one is sourced from PubChem (CID 58397527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).