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

C20H18F3N5O4S — CID 123142029

IUPACN-[2-(2-hydroxyethoxy)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCOCCO)c1ccc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)[nH]c2c1
InChIInChI=1S/C20H18F3N5O4S/c21-20(22,23)32-12-2-4-14-16(10-12)33-19(27-14)28-18-25-13-3-1-11(9-15(13)26-18)17(30)24-5-7-31-8-6-29/h1-4,9-10,29H,5-8H2,(H,24,30)(H2,25,26,27,28)
InChIKeyIYNFDJNADLJYQF-UHFFFAOYSA-N
MW481.46 g/mol
LogP3.55
Rot. Bonds9

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

N-[2-(2-hydroxyethoxy)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide (PubChem CID 123142029) has the molecular formula C20H18F3N5O4S and a molecular weight of 481.46 g/mol. Its IUPAC name is N-[2-(2-hydroxyethoxy)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethoxy)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide
PubChem CID123142029
Molecular FormulaC20H18F3N5O4S
Molecular Weight481.46 g/mol
Exact Mass481.10
IUPAC NameN-[2-(2-hydroxyethoxy)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCOCCO)c1ccc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)[nH]c2c1
InChIInChI=1S/C20H18F3N5O4S/c21-20(22,23)32-12-2-4-14-16(10-12)33-19(27-14)28-18-25-13-3-1-11(9-15(13)26-18)17(30)24-5-7-31-8-6-29/h1-4,9-10,29H,5-8H2,(H,24,30)(H2,25,26,27,28)
InChIKeyIYNFDJNADLJYQF-UHFFFAOYSA-N
XLogP3.55
TPSA121.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide
CID 123696153
N-[2-[(2-hydroxyacetyl)amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360305
9H-fluoren-9-ylmethyl N-[2-[2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]ethyl]carbamate
CID 86656900
N-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656884
N-[2-[[(2S)-2-hydroxypropanoyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360683
N-[(2R)-2-hydroxypropyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656782
N-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87361013
1-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656815
1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 77106446
N-(2-methoxy-2-methylpropyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656763
methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate
CID 123680659
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide (CID 123142029) is N-[2-(2-hydroxyethoxy)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxyethoxy)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(2-hydroxyethoxy)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide is O=C(NCCOCCO)c1ccc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)[nH]c2c1.
What is the InChIKey of N-[2-(2-hydroxyethoxy)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide?
The InChIKey is IYNFDJNADLJYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O4S/c21-20(22,23)32-12-2-4-14-16(10-12)33-19(27-14)28-18-25-13-3-1-11(9-15(13)26-18)17(30)24-5-7-31-8-6-29/h1-4,9-10,29H,5-8H2,(H,24,30)(H2,25,26,27,28).
What are the key properties of N-[2-(2-hydroxyethoxy)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide?
N-[2-(2-hydroxyethoxy)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide has a molecular weight of 481.46 g/mol, XLogP of 3.55, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethoxy)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 123142029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).