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

C18H14F3N5O2S — CID 134445451

IUPAC1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(OCC(F)(F)F)cc3s2)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C18H14F3N5O2S/c1-26-13-5-2-9(15(22)27)6-12(13)23-16(26)25-17-24-11-4-3-10(7-14(11)29-17)28-8-18(19,20)21/h2-7H,8H2,1H3,(H2,22,27)(H,23,24,25)
InChIKeyJAHYPZVLRXDXOB-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.97
Rot. Bonds5

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

1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 134445451) has the molecular formula C18H14F3N5O2S and a molecular weight of 421.40 g/mol. Its IUPAC name is 1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID134445451
Molecular FormulaC18H14F3N5O2S
Molecular Weight421.40 g/mol
Exact Mass421.08
IUPAC Name1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(OCC(F)(F)F)cc3s2)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C18H14F3N5O2S/c1-26-13-5-2-9(15(22)27)6-12(13)23-16(26)25-17-24-11-4-3-10(7-14(11)29-17)28-8-18(19,20)21/h2-7H,8H2,1H3,(H2,22,27)(H,23,24,25)
InChIKeyJAHYPZVLRXDXOB-UHFFFAOYSA-N
XLogP3.97
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397699
methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
CID 58397510
2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 118913893
N-[(2R)-2-hydroxypropyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656782
5-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397711
N-(2-methoxy-2-methylpropyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656763
N-[2-[(2-hydroxyacetyl)amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360305
4-(2-aminoethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397714
1-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656815
(2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 58397518
N-[2-[[(2S)-2-hydroxypropanoyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360683
3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 87359868

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 134445451) is 1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is Cn1c(Nc2nc3ccc(OCC(F)(F)F)cc3s2)nc2cc(C(N)=O)ccc21.
What is the InChIKey of 1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is JAHYPZVLRXDXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2S/c1-26-13-5-2-9(15(22)27)6-12(13)23-16(26)25-17-24-11-4-3-10(7-14(11)29-17)28-8-18(19,20)21/h2-7H,8H2,1H3,(H2,22,27)(H,23,24,25).
What are the key properties of 1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 421.40 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 134445451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).