2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)

C17H20F6N4O4S — CID 22272817

IUPAC2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2[nH]c(SCCN3CCNCC3)nc2c1
InChIInChI=1S/C13H18N4S.2C2HF3O2/c1-2-4-12-11(3-1)15-13(16-12)18-10-9-17-7-5-14-6-8-17;2*3-2(4,5)1(6)7/h1-4,14H,5-10H2,(H,15,16);2*(H,6,7)
InChIKeyUWHICAZTNDSUFR-UHFFFAOYSA-N
MW490.43 g/mol
LogP2.83
Rot. Bonds4

About 2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)

2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 22272817) has the molecular formula C17H20F6N4O4S and a molecular weight of 490.43 g/mol. Its IUPAC name is 2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID22272817
Molecular FormulaC17H20F6N4O4S
Molecular Weight490.43 g/mol
Exact Mass490.11
IUPAC Name2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2[nH]c(SCCN3CCNCC3)nc2c1
InChIInChI=1S/C13H18N4S.2C2HF3O2/c1-2-4-12-11(3-1)15-13(16-12)18-10-9-17-7-5-14-6-8-17;2*3-2(4,5)1(6)7/h1-4,14H,5-10H2,(H,15,16);2*(H,6,7)
InChIKeyUWHICAZTNDSUFR-UHFFFAOYSA-N
XLogP2.83
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;trihydrochloride
CID 10384617
2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid
CID 142676359
2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole;hydrochloride
CID 126475917
5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole
CID 11522249
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride
CID 119446640
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
2-(2-piperazin-1-ylethyl)-1H-benzimidazole
CID 82474562
4-[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid
CID 141105243
2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide
CID 22247154
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol
CID 79175690
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043

Frequently Asked Questions

What is the IUPAC name of 2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) (CID 22272817) is 2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2[nH]c(SCCN3CCNCC3)nc2c1.
What is the InChIKey of 2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UWHICAZTNDSUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S.2C2HF3O2/c1-2-4-12-11(3-1)15-13(16-12)18-10-9-17-7-5-14-6-8-17;2*3-2(4,5)1(6)7/h1-4,14H,5-10H2,(H,15,16);2*(H,6,7).
What are the key properties of 2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 490.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 22272817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).