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

C19H18ClF3N6O2S — CID 86656821

IUPACN-(2-aminoethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride
SMILESCl.Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCCN)ccc21
InChIInChI=1S/C19H17F3N6O2S.ClH/c1-28-14-5-2-10(16(29)24-7-6-23)8-13(14)25-17(28)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
InChIKeyVCZPAWNELJYIGC-UHFFFAOYSA-N
MW486.91 g/mol
LogP3.94
Rot. Bonds6

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

N-(2-aminoethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride (PubChem CID 86656821) has the molecular formula C19H18ClF3N6O2S and a molecular weight of 486.91 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride
PubChem CID86656821
Molecular FormulaC19H18ClF3N6O2S
Molecular Weight486.91 g/mol
Exact Mass486.09
IUPAC NameN-(2-aminoethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride
SMILESCl.Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCCN)ccc21
InChIInChI=1S/C19H17F3N6O2S.ClH/c1-28-14-5-2-10(16(29)24-7-6-23)8-13(14)25-17(28)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
InChIKeyVCZPAWNELJYIGC-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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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
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
N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 3361722

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride (CID 86656821) is N-(2-aminoethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride is Cl.Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCCN)ccc21.
What is the InChIKey of N-(2-aminoethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride?
The InChIKey is VCZPAWNELJYIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2S.ClH/c1-28-14-5-2-10(16(29)24-7-6-23)8-13(14)25-17(28)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 N-(2-aminoethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride?
N-(2-aminoethyl)-1-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 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 86656821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).