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

C20H15F6N5O3S — CID 86656776

IUPAC1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-N-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCCOC(F)(F)F)ccc21
InChIInChI=1S/C20H15F6N5O3S/c1-31-14-5-2-10(16(32)27-6-7-33-19(21,22)23)8-13(14)28-17(31)30-18-29-12-4-3-11(9-15(12)35-18)34-20(24,25)26/h2-5,8-9H,6-7H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyMTJNYCFALCOQKP-UHFFFAOYSA-N
MW519.43 g/mol
LogP5.09
Rot. Bonds7

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

1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-N-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide (PubChem CID 86656776) has the molecular formula C20H15F6N5O3S and a molecular weight of 519.43 g/mol. Its IUPAC name is 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-N-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-N-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide
PubChem CID86656776
Molecular FormulaC20H15F6N5O3S
Molecular Weight519.43 g/mol
Exact Mass519.08
IUPAC Name1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-N-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCCOC(F)(F)F)ccc21
InChIInChI=1S/C20H15F6N5O3S/c1-31-14-5-2-10(16(32)27-6-7-33-19(21,22)23)8-13(14)28-17(31)30-18-29-12-4-3-11(9-15(12)35-18)34-20(24,25)26/h2-5,8-9H,6-7H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyMTJNYCFALCOQKP-UHFFFAOYSA-N
XLogP5.09
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.43
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-4-((6-(2-morpholinoethoxy)benzo[d]thiazol-2-ylamino)methyl)benzamide
CID 10436141
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
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405955
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-N-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-N-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide (CID 86656776) is 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-N-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-N-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-N-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCCOC(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-N-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide?
The InChIKey is MTJNYCFALCOQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N5O3S/c1-31-14-5-2-10(16(32)27-6-7-33-19(21,22)23)8-13(14)28-17(31)30-18-29-12-4-3-11(9-15(12)35-18)34-20(24,25)26/h2-5,8-9H,6-7H2,1H3,(H,27,32)(H,28,29,30).
What are the key properties of 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-N-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide?
1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-N-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide has a molecular weight of 519.43 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-N-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 86656776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).