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

C21H20F3N5O4S — CID 86656778

IUPACN-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCCOCCO)ccc21
InChIInChI=1S/C21H20F3N5O4S/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(11-17(14)34-20)33-21(22,23)24/h2-5,10-11,30H,6-9H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyLCTSITDUYKSJBX-UHFFFAOYSA-N
MW495.48 g/mol
LogP3.56
Rot. Bonds9

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

N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 86656778) has the molecular formula C21H20F3N5O4S and a molecular weight of 495.48 g/mol. Its IUPAC name is N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID86656778
Molecular FormulaC21H20F3N5O4S
Molecular Weight495.48 g/mol
Exact Mass495.12
IUPAC NameN-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCCOCCO)ccc21
InChIInChI=1S/C21H20F3N5O4S/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(11-17(14)34-20)33-21(22,23)24/h2-5,10-11,30H,6-9H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyLCTSITDUYKSJBX-UHFFFAOYSA-N
XLogP3.56
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 86656778) is N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCCOCCO)ccc21.
What is the InChIKey of N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is LCTSITDUYKSJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4S/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(11-17(14)34-20)33-21(22,23)24/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-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 495.48 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 86656778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).