(2-ethoxyethylamino)-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]methanol

C21H22F3N5O2S — CID 138625425

IUPAC(2-ethoxyethylamino)-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]methanol
SMILESCCOCCNC(O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C
InChIInChI=1S/C21H22F3N5O2S/c1-3-31-9-8-25-18(30)12-4-7-16-15(10-12)26-19(29(16)2)28-20-27-14-6-5-13(21(22,23)24)11-17(14)32-20/h4-7,10-11,18,25,30H,3,8-9H2,1-2H3,(H,26,27,28)
InChIKeySKSFKCREWIPHAL-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.56
Rot. Bonds8

About (2-ethoxyethylamino)-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]methanol

(2-ethoxyethylamino)-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]methanol (PubChem CID 138625425) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is (2-ethoxyethylamino)-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]methanol.

Molecular Properties

Compound Name(2-ethoxyethylamino)-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]methanol
PubChem CID138625425
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name(2-ethoxyethylamino)-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]methanol
SMILESCCOCCNC(O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C
InChIInChI=1S/C21H22F3N5O2S/c1-3-31-9-8-25-18(30)12-4-7-16-15(10-12)26-19(29(16)2)28-20-27-14-6-5-13(21(22,23)24)11-17(14)32-20/h4-7,10-11,18,25,30H,3,8-9H2,1-2H3,(H,26,27,28)
InChIKeySKSFKCREWIPHAL-UHFFFAOYSA-N
XLogP4.56
TPSA84.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
N-(1,5-dimethylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 134445468
(4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397527
4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397724
1-methyl-N-[2-(methylamino)-2-oxoethyl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360012
N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 154998154
[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-methoxymethanol
CID 139318131
(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-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87361154
1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397699
3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 154998111
2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide
CID 134445421

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyethylamino)-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]methanol?
The IUPAC name of (2-ethoxyethylamino)-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]methanol (CID 138625425) is (2-ethoxyethylamino)-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]methanol.
What is the SMILES notation for (2-ethoxyethylamino)-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]methanol?
The canonical SMILES for (2-ethoxyethylamino)-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]methanol is CCOCCNC(O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C.
What is the InChIKey of (2-ethoxyethylamino)-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]methanol?
The InChIKey is SKSFKCREWIPHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-3-31-9-8-25-18(30)12-4-7-16-15(10-12)26-19(29(16)2)28-20-27-14-6-5-13(21(22,23)24)11-17(14)32-20/h4-7,10-11,18,25,30H,3,8-9H2,1-2H3,(H,26,27,28).
What are the key properties of (2-ethoxyethylamino)-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]methanol?
(2-ethoxyethylamino)-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]methanol has a molecular weight of 465.50 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyethylamino)-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]methanol is sourced from PubChem (CID 138625425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).