5-[[4-(2,1,3-benzothiadiazol-5-yl)piperazin-1-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-amine

C26H24F3N7S — CID 11752784

IUPAC5-[[4-(2,1,3-benzothiadiazol-5-yl)piperazin-1-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-amine
SMILESNc1nc2cc(CN3CCN(c4ccc5nsnc5c4)CC3)ccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H24F3N7S/c27-26(28,29)19-3-1-2-17(12-19)16-36-24-7-4-18(13-23(24)31-25(36)30)15-34-8-10-35(11-9-34)20-5-6-21-22(14-20)33-37-32-21/h1-7,12-14H,8-11,15-16H2,(H2,30,31)
InChIKeyNIOSJVKPELAGOV-UHFFFAOYSA-N
MW523.59 g/mol
LogP5.01
Rot. Bonds5

About 5-[[4-(2,1,3-benzothiadiazol-5-yl)piperazin-1-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-amine

5-[[4-(2,1,3-benzothiadiazol-5-yl)piperazin-1-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-amine (PubChem CID 11752784) has the molecular formula C26H24F3N7S and a molecular weight of 523.59 g/mol. Its IUPAC name is 5-[[4-(2,1,3-benzothiadiazol-5-yl)piperazin-1-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-[[4-(2,1,3-benzothiadiazol-5-yl)piperazin-1-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-amine
PubChem CID11752784
Molecular FormulaC26H24F3N7S
Molecular Weight523.59 g/mol
Exact Mass523.18
IUPAC Name5-[[4-(2,1,3-benzothiadiazol-5-yl)piperazin-1-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-amine
SMILESNc1nc2cc(CN3CCN(c4ccc5nsnc5c4)CC3)ccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H24F3N7S/c27-26(28,29)19-3-1-2-17(12-19)16-36-24-7-4-18(13-23(24)31-25(36)30)15-34-8-10-35(11-9-34)20-5-6-21-22(14-20)33-37-32-21/h1-7,12-14H,8-11,15-16H2,(H2,30,31)
InChIKeyNIOSJVKPELAGOV-UHFFFAOYSA-N
XLogP5.01
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,1,3-benzothiadiazol-5-yl)piperazin-1-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-amine?
The IUPAC name of 5-[[4-(2,1,3-benzothiadiazol-5-yl)piperazin-1-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-amine (CID 11752784) is 5-[[4-(2,1,3-benzothiadiazol-5-yl)piperazin-1-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-amine.
What is the SMILES notation for 5-[[4-(2,1,3-benzothiadiazol-5-yl)piperazin-1-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-amine?
The canonical SMILES for 5-[[4-(2,1,3-benzothiadiazol-5-yl)piperazin-1-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-amine is Nc1nc2cc(CN3CCN(c4ccc5nsnc5c4)CC3)ccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[[4-(2,1,3-benzothiadiazol-5-yl)piperazin-1-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-amine?
The InChIKey is NIOSJVKPELAGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7S/c27-26(28,29)19-3-1-2-17(12-19)16-36-24-7-4-18(13-23(24)31-25(36)30)15-34-8-10-35(11-9-34)20-5-6-21-22(14-20)33-37-32-21/h1-7,12-14H,8-11,15-16H2,(H2,30,31).
What are the key properties of 5-[[4-(2,1,3-benzothiadiazol-5-yl)piperazin-1-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-amine?
5-[[4-(2,1,3-benzothiadiazol-5-yl)piperazin-1-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-amine has a molecular weight of 523.59 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,1,3-benzothiadiazol-5-yl)piperazin-1-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-amine is sourced from PubChem (CID 11752784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).