1-(2-aminoethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride

C19H18ClF3N6O2S — CID 87360347

IUPAC1-(2-aminoethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride
SMILESCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2CCN.Cl
InChIInChI=1S/C19H17F3N6O2S.ClH/c1-24-16(29)10-2-5-14-13(8-10)25-17(28(14)7-6-23)27-18-26-12-4-3-11(9-15(12)31-18)30-19(20,21)22;/h2-5,8-9H,6-7,23H2,1H3,(H,24,29)(H,25,26,27);1H
InChIKeyYKAXGPFMYNEXIA-UHFFFAOYSA-N
MW486.91 g/mol
LogP4.03
Rot. Bonds6

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

1-(2-aminoethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride (PubChem CID 87360347) has the molecular formula C19H18ClF3N6O2S and a molecular weight of 486.91 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride
PubChem CID87360347
Molecular FormulaC19H18ClF3N6O2S
Molecular Weight486.91 g/mol
Exact Mass486.09
IUPAC Name1-(2-aminoethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride
SMILESCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2CCN.Cl
InChIInChI=1S/C19H17F3N6O2S.ClH/c1-24-16(29)10-2-5-14-13(8-10)25-17(28(14)7-6-23)27-18-26-12-4-3-11(9-15(12)31-18)30-19(20,21)22;/h2-5,8-9H,6-7,23H2,1H3,(H,24,29)(H,25,26,27);1H
InChIKeyYKAXGPFMYNEXIA-UHFFFAOYSA-N
XLogP4.03
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.91
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-aminophenyl)-4-((6-methoxybenzo[d]thiazol-2-ylamino)methyl)benzamide
CID 20786114
N-methyl-N-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-1,3-benzothiazole-6-carboxamide
CID 56596229
4-(6-amino-2-chloropurin-9-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 134214609
US10889571, Example 22
CID 146458765
US10889571, Example 163
CID 146507814
US10889571, Example 97
CID 146507838
US10889571, Example 159
CID 146507847
US10889571, Example 162
CID 146507923
US10889571, Example 151
CID 146508273
US10889571, Example 148
CID 146508285
US10889571, Example 161
CID 146508290
US10889571, Example 157
CID 146509051

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride?
The IUPAC name of 1-(2-aminoethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride (CID 87360347) is 1-(2-aminoethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride.
What is the SMILES notation for 1-(2-aminoethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride?
The canonical SMILES for 1-(2-aminoethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride is CNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2CCN.Cl.
What is the InChIKey of 1-(2-aminoethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride?
The InChIKey is YKAXGPFMYNEXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2S.ClH/c1-24-16(29)10-2-5-14-13(8-10)25-17(28(14)7-6-23)27-18-26-12-4-3-11(9-15(12)31-18)30-19(20,21)22;/h2-5,8-9H,6-7,23H2,1H3,(H,24,29)(H,25,26,27);1H.
What are the key properties of 1-(2-aminoethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride?
1-(2-aminoethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride has a molecular weight of 486.91 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 87360347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).