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

C22H22F3N5O3S — CID 58397714

IUPAC4-(2-aminoethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCCOCCN)ccc21
InChIInChI=1S/C22H22F3N5O3S/c1-30-17-7-4-13(18(31)3-2-9-32-10-8-26)11-16(17)27-20(30)29-21-28-15-6-5-14(12-19(15)34-21)33-22(23,24)25/h4-7,11-12H,2-3,8-10,26H2,1H3,(H,27,28,29)
InChIKeyHDQIGBNZBQNDKB-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.76
Rot. Bonds10

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

4-(2-aminoethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one (PubChem CID 58397714) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-aminoethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
PubChem CID58397714
Molecular FormulaC22H22F3N5O3S
Molecular Weight493.51 g/mol
Exact Mass493.14
IUPAC Name4-(2-aminoethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCCOCCN)ccc21
InChIInChI=1S/C22H22F3N5O3S/c1-30-17-7-4-13(18(31)3-2-9-32-10-8-26)11-16(17)27-20(30)29-21-28-15-6-5-14(12-19(15)34-21)33-22(23,24)25/h4-7,11-12H,2-3,8-10,26H2,1H3,(H,27,28,29)
InChIKeyHDQIGBNZBQNDKB-UHFFFAOYSA-N
XLogP4.76
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.76
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

4-(2,2-difluoroethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397415
5-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397711
1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397699
4-ethylsulfanyl-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397457
methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
CID 58397510
3-[4-(hydroxymethyl)cyclohexyl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397493
4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397724
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one
CID 58397420
4-ethoxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397719
1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione
CID 58397809
1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397695
1-[4-(hydroxymethyl)piperidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione
CID 58397638

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?
The IUPAC name of 4-(2-aminoethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one (CID 58397714) is 4-(2-aminoethoxy)-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-(2-aminoethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?
The canonical SMILES for 4-(2-aminoethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCCOCCN)ccc21.
What is the InChIKey of 4-(2-aminoethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?
The InChIKey is HDQIGBNZBQNDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c1-30-17-7-4-13(18(31)3-2-9-32-10-8-26)11-16(17)27-20(30)29-21-28-15-6-5-14(12-19(15)34-21)33-22(23,24)25/h4-7,11-12H,2-3,8-10,26H2,1H3,(H,27,28,29).
What are the key properties of 4-(2-aminoethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?
4-(2-aminoethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one has a molecular weight of 493.51 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one is sourced from PubChem (CID 58397714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).