1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;methyl 4-(2-fluoroethylamino)-3-nitrobenzoate

C29H26F5N7O6S — CID 158878600

IUPAC1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;methyl 4-(2-fluoroethylamino)-3-nitrobenzoate
SMILESCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2CCF.COC(=O)c1ccc(NCCF)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15F4N5O2S.C10H11FN2O4/c1-24-16(29)10-2-5-14-13(8-10)25-17(28(14)7-6-20)27-18-26-12-4-3-11(9-15(12)31-18)30-19(21,22)23;1-17-10(14)7-2-3-8(12-5-4-11)9(6-7)13(15)16/h2-5,8-9H,6-7H2,1H3,(H,24,29)(H,25,26,27);2-3,6,12H,4-5H2,1H3
InChIKeyJCTFBQXAVKHULO-UHFFFAOYSA-N
MW695.63 g/mol
LogP6.38
Rot. Bonds11

About 1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;methyl 4-(2-fluoroethylamino)-3-nitrobenzoate

1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;methyl 4-(2-fluoroethylamino)-3-nitrobenzoate (PubChem CID 158878600) has the molecular formula C29H26F5N7O6S and a molecular weight of 695.63 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;methyl 4-(2-fluoroethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;methyl 4-(2-fluoroethylamino)-3-nitrobenzoate
PubChem CID158878600
Molecular FormulaC29H26F5N7O6S
Molecular Weight695.63 g/mol
Exact Mass695.16
IUPAC Name1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;methyl 4-(2-fluoroethylamino)-3-nitrobenzoate
SMILESCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2CCF.COC(=O)c1ccc(NCCF)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15F4N5O2S.C10H11FN2O4/c1-24-16(29)10-2-5-14-13(8-10)25-17(28(14)7-6-20)27-18-26-12-4-3-11(9-15(12)31-18)30-19(21,22)23;1-17-10(14)7-2-3-8(12-5-4-11)9(6-7)13(15)16/h2-5,8-9H,6-7H2,1H3,(H,24,29)(H,25,26,27);2-3,6,12H,4-5H2,1H3
InChIKeyJCTFBQXAVKHULO-UHFFFAOYSA-N
XLogP6.38
TPSA162.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.63
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]carbamate
CID 44267450
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methyl amide
CID 77106020
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-(2-hydroxy-ethoxy)-ethyl]-amide
CID 86656778
US20240051952, Example 2e
CID 155083569
US20240051952, Example 3e
CID 155083700
Bcl-2-IN-15
CID 162395165
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-((S)-3-dimethylamino-pyrrolidin-1-yl)-2-oxo-ethyl]amide
CID 53343083
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-(2-dimethylamino-acetylamino)-ethyl]-amide
CID 53356229
N,N-bis(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 53356234
N-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 53356332
1-(2-Methoxy-ethyl)-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid dimethylcarbamoylmethyl-amide
CID 53356333
1-(2-Methoxy-ethyl)-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]amide
CID 53356334

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;methyl 4-(2-fluoroethylamino)-3-nitrobenzoate?
The IUPAC name of 1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;methyl 4-(2-fluoroethylamino)-3-nitrobenzoate (CID 158878600) is 1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;methyl 4-(2-fluoroethylamino)-3-nitrobenzoate.
What is the SMILES notation for 1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;methyl 4-(2-fluoroethylamino)-3-nitrobenzoate?
The canonical SMILES for 1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;methyl 4-(2-fluoroethylamino)-3-nitrobenzoate is CNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2CCF.COC(=O)c1ccc(NCCF)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;methyl 4-(2-fluoroethylamino)-3-nitrobenzoate?
The InChIKey is JCTFBQXAVKHULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N5O2S.C10H11FN2O4/c1-24-16(29)10-2-5-14-13(8-10)25-17(28(14)7-6-20)27-18-26-12-4-3-11(9-15(12)31-18)30-19(21,22)23;1-17-10(14)7-2-3-8(12-5-4-11)9(6-7)13(15)16/h2-5,8-9H,6-7H2,1H3,(H,24,29)(H,25,26,27);2-3,6,12H,4-5H2,1H3.
What are the key properties of 1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;methyl 4-(2-fluoroethylamino)-3-nitrobenzoate?
1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;methyl 4-(2-fluoroethylamino)-3-nitrobenzoate has a molecular weight of 695.63 g/mol, XLogP of 6.38, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;methyl 4-(2-fluoroethylamino)-3-nitrobenzoate is sourced from PubChem (CID 158878600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).