(2S)-2-amino-6-(dimethylamino)-N,N-dimethylhexanamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid

C27H34F3N7O3S — CID 162542318

IUPAC(2S)-2-amino-6-(dimethylamino)-N,N-dimethylhexanamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCN(C)CCCC[C@H](N)C(=O)N(C)C.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H11F3N4O2S.C10H23N3O/c1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16;1-12(2)8-6-5-7-9(11)10(14)13(3)4/h2-7H,1H3,(H,25,26)(H,21,22,23);9H,5-8,11H2,1-4H3/t;9-/m.0/s1
InChIKeyMZLJEVPDUISZDM-NPULLEENSA-N
MW593.68 g/mol
LogP4.78
Rot. Bonds9

About (2S)-2-amino-6-(dimethylamino)-N,N-dimethylhexanamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid

(2S)-2-amino-6-(dimethylamino)-N,N-dimethylhexanamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 162542318) has the molecular formula C27H34F3N7O3S and a molecular weight of 593.68 g/mol. Its IUPAC name is (2S)-2-amino-6-(dimethylamino)-N,N-dimethylhexanamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(dimethylamino)-N,N-dimethylhexanamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
PubChem CID162542318
Molecular FormulaC27H34F3N7O3S
Molecular Weight593.68 g/mol
Exact Mass593.24
IUPAC Name(2S)-2-amino-6-(dimethylamino)-N,N-dimethylhexanamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCN(C)CCCC[C@H](N)C(=O)N(C)C.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H11F3N4O2S.C10H23N3O/c1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16;1-12(2)8-6-5-7-9(11)10(14)13(3)4/h2-7H,1H3,(H,25,26)(H,21,22,23);9H,5-8,11H2,1-4H3/t;9-/m.0/s1
InChIKeyMZLJEVPDUISZDM-NPULLEENSA-N
XLogP4.78
TPSA129.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 54.78
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 (2S)-2-amino-6-(dimethylamino)-N,N-dimethylhexanamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The IUPAC name of (2S)-2-amino-6-(dimethylamino)-N,N-dimethylhexanamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 162542318) is (2S)-2-amino-6-(dimethylamino)-N,N-dimethylhexanamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-6-(dimethylamino)-N,N-dimethylhexanamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for (2S)-2-amino-6-(dimethylamino)-N,N-dimethylhexanamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid is CN(C)CCCC[C@H](N)C(=O)N(C)C.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of (2S)-2-amino-6-(dimethylamino)-N,N-dimethylhexanamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The InChIKey is MZLJEVPDUISZDM-NPULLEENSA-N. The full InChI is InChI=1S/C17H11F3N4O2S.C10H23N3O/c1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16;1-12(2)8-6-5-7-9(11)10(14)13(3)4/h2-7H,1H3,(H,25,26)(H,21,22,23);9H,5-8,11H2,1-4H3/t;9-/m.0/s1.
What are the key properties of (2S)-2-amino-6-(dimethylamino)-N,N-dimethylhexanamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
(2S)-2-amino-6-(dimethylamino)-N,N-dimethylhexanamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 593.68 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(dimethylamino)-N,N-dimethylhexanamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162542318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).