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

C21H19F3N6O2S — CID 86656833

IUPACN-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCN(C)C(=O)CNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C
InChIInChI=1S/C21H19F3N6O2S/c1-29(2)17(31)10-25-18(32)11-4-7-15-14(8-11)26-19(30(15)3)28-20-27-13-6-5-12(21(22,23)24)9-16(13)33-20/h4-9H,10H2,1-3H3,(H,25,32)(H,26,27,28)
InChIKeyQCGGTVVSGLTYJW-UHFFFAOYSA-N
MW476.48 g/mol
LogP3.76
Rot. Bonds5

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

N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 86656833) has the molecular formula C21H19F3N6O2S and a molecular weight of 476.48 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID86656833
Molecular FormulaC21H19F3N6O2S
Molecular Weight476.48 g/mol
Exact Mass476.12
IUPAC NameN-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCN(C)C(=O)CNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C
InChIInChI=1S/C21H19F3N6O2S/c1-29(2)17(31)10-25-18(32)11-4-7-15-14(8-11)26-19(30(15)3)28-20-27-13-6-5-12(21(22,23)24)9-16(13)33-20/h4-9H,10H2,1-3H3,(H,25,32)(H,26,27,28)
InChIKeyQCGGTVVSGLTYJW-UHFFFAOYSA-N
XLogP3.76
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 86656833) is N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is CN(C)C(=O)CNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C.
What is the InChIKey of N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is QCGGTVVSGLTYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2S/c1-29(2)17(31)10-25-18(32)11-4-7-15-14(8-11)26-19(30(15)3)28-20-27-13-6-5-12(21(22,23)24)9-16(13)33-20/h4-9H,10H2,1-3H3,(H,25,32)(H,26,27,28).
What are the key properties of N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 476.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 86656833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).