N-[2-(dimethylamino)-2-oxoethyl]-1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

C23H23F3N6O4S — CID 53356333

IUPACN-[2-(dimethylamino)-2-oxoethyl]-1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCOCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCC(=O)N(C)C)ccc21
InChIInChI=1S/C23H23F3N6O4S/c1-31(2)19(33)12-27-20(34)13-4-7-17-16(10-13)28-21(32(17)8-9-35-3)30-22-29-15-6-5-14(11-18(15)37-22)36-23(24,25)26/h4-7,10-11H,8-9,12H2,1-3H3,(H,27,34)(H,28,29,30)
InChIKeyOHBIDKLTJCIEBB-UHFFFAOYSA-N
MW536.54 g/mol
LogP3.75
Rot. Bonds9

About N-[2-(dimethylamino)-2-oxoethyl]-1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

N-[2-(dimethylamino)-2-oxoethyl]-1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 53356333) has the molecular formula C23H23F3N6O4S and a molecular weight of 536.54 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-oxoethyl]-1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-oxoethyl]-1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID53356333
Molecular FormulaC23H23F3N6O4S
Molecular Weight536.54 g/mol
Exact Mass536.15
IUPAC NameN-[2-(dimethylamino)-2-oxoethyl]-1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCOCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCC(=O)N(C)C)ccc21
InChIInChI=1S/C23H23F3N6O4S/c1-31(2)19(33)12-27-20(34)13-4-7-17-16(10-13)28-21(32(17)8-9-35-3)30-22-29-15-6-5-14(11-18(15)37-22)36-23(24,25)26/h4-7,10-11H,8-9,12H2,1-3H3,(H,27,34)(H,28,29,30)
InChIKeyOHBIDKLTJCIEBB-UHFFFAOYSA-N
XLogP3.75
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-(dimethylamino)-2-oxoethyl]-1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 53356333) is N-[2-(dimethylamino)-2-oxoethyl]-1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-oxoethyl]-1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-oxoethyl]-1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is COCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCC(=O)N(C)C)ccc21.
What is the InChIKey of N-[2-(dimethylamino)-2-oxoethyl]-1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is OHBIDKLTJCIEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O4S/c1-31(2)19(33)12-27-20(34)13-4-7-17-16(10-13)28-21(32(17)8-9-35-3)30-22-29-15-6-5-14(11-18(15)37-22)36-23(24,25)26/h4-7,10-11H,8-9,12H2,1-3H3,(H,27,34)(H,28,29,30).
What are the key properties of N-[2-(dimethylamino)-2-oxoethyl]-1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
N-[2-(dimethylamino)-2-oxoethyl]-1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 536.54 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-oxoethyl]-1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 53356333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).