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

C18H14F3N5O2S — CID 86656772

IUPACN,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2c1
InChIInChI=1S/C18H14F3N5O2S/c1-22-15(27)9-3-5-11-13(7-9)26(2)16(23-11)25-17-24-12-6-4-10(8-14(12)29-17)28-18(19,20)21/h3-8H,1-2H3,(H,22,27)(H,23,24,25)
InChIKeyGMJQYDMBENKZIK-UHFFFAOYSA-N
MW421.40 g/mol
LogP4.18
Rot. Bonds4

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

N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 86656772) has the molecular formula C18H14F3N5O2S and a molecular weight of 421.40 g/mol. Its IUPAC name is N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID86656772
Molecular FormulaC18H14F3N5O2S
Molecular Weight421.40 g/mol
Exact Mass421.08
IUPAC NameN,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2c1
InChIInChI=1S/C18H14F3N5O2S/c1-22-15(27)9-3-5-11-13(7-9)26(2)16(23-11)25-17-24-12-6-4-10(8-14(12)29-17)28-18(19,20)21/h3-8H,1-2H3,(H,22,27)(H,23,24,25)
InChIKeyGMJQYDMBENKZIK-UHFFFAOYSA-N
XLogP4.18
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 86656772) is N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is CNC(=O)c1ccc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2c1.
What is the InChIKey of N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is GMJQYDMBENKZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2S/c1-22-15(27)9-3-5-11-13(7-9)26(2)16(23-11)25-17-24-12-6-4-10(8-14(12)29-17)28-18(19,20)21/h3-8H,1-2H3,(H,22,27)(H,23,24,25).
What are the key properties of N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 421.40 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 86656772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).