N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

C21H20F3N5O3S — CID 86656888

IUPACN-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)NCCOCCO)ccc21
InChIInChI=1S/C21H20F3N5O3S/c1-29-16-5-2-12(18(31)25-6-8-32-9-7-30)10-15(16)26-19(29)28-20-27-14-4-3-13(21(22,23)24)11-17(14)33-20/h2-5,10-11,30H,6-9H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyBJSHVWKLYLAKTP-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.68
Rot. Bonds8

About N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 86656888) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID86656888
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC NameN-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)NCCOCCO)ccc21
InChIInChI=1S/C21H20F3N5O3S/c1-29-16-5-2-12(18(31)25-6-8-32-9-7-30)10-15(16)26-19(29)28-20-27-14-4-3-13(21(22,23)24)11-17(14)33-20/h2-5,10-11,30H,6-9H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyBJSHVWKLYLAKTP-UHFFFAOYSA-N
XLogP3.68
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-1-(3-hydroxypropyl)-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10160476
N-cyclohexyl-1-(2-hydroxyethyl)-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10224336
2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25153946
(R)-1-((1-acryloylpyrrolidin-2-yl)methyl)-2-(5-(difluoromethyl)-thiophene-2-carboxamido)-N-neopentyl-1H-benzo[d]imidazole-5-carboxamide
CID 90045159
2-{1-[4-(4-Fluoro-phenyl)-thiazol-2-ylamino]-ethyl}-1-(4-methyl-benzyl)-1H-benzoimidazole-5-carboxylic acid (3-hydroxy-propyl)-amide
CID 23724084
1-(4-Methyl-benzyl)-2-[1-(4-methyl-thiazol-2-yl)-pyrrolidin-2-yl]-1H-benzoimidazole-5-carboxylic acid (3-hydroxy-propyl)-amide
CID 23724161
2-morpholin-4-yl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
CID 6620352
N-(1-propylbenzimidazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 16279319
1-(4-Methyl-benzyl)-2-[2-(4-p-tolyl-thiazol-2-ylamino)-ethyl]-1H-benzoimidazole-5-carboxylic acid (3-hydroxy-propyl)-amide
CID 23724096
1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide
CID 72914691
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-(2-hydroxy-ethoxy)-ethyl]-amide
CID 86656778
1-Methyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzimidazole-5-carboxylic acid dimethylcarbamoylmethyl-amide
CID 86656833

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 86656888) is N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)NCCOCCO)ccc21.
What is the InChIKey of N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is BJSHVWKLYLAKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-29-16-5-2-12(18(31)25-6-8-32-9-7-30)10-15(16)26-19(29)28-20-27-14-4-3-13(21(22,23)24)11-17(14)33-20/h2-5,10-11,30H,6-9H2,1H3,(H,25,31)(H,26,27,28).
What are the key properties of N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 479.48 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 86656888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).