ethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol

C22H27F3N4OS — CID 167443695

IUPACethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol
SMILESCCO.Cn1c(CN2CCN(c3cc(C(F)(F)F)ccc3S)CC2)nc2ccccc21
InChIInChI=1S/C20H21F3N4S.C2H6O/c1-25-16-5-3-2-4-15(16)24-19(25)13-26-8-10-27(11-9-26)17-12-14(20(21,22)23)6-7-18(17)28;1-2-3/h2-7,12,28H,8-11,13H2,1H3;3H,2H2,1H3
InChIKeyBHXZAIFHZGVYNT-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.20
Rot. Bonds3

About ethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol

ethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol (PubChem CID 167443695) has the molecular formula C22H27F3N4OS and a molecular weight of 452.55 g/mol. Its IUPAC name is ethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Nameethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol
PubChem CID167443695
Molecular FormulaC22H27F3N4OS
Molecular Weight452.55 g/mol
Exact Mass452.19
IUPAC Nameethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol
SMILESCCO.Cn1c(CN2CCN(c3cc(C(F)(F)F)ccc3S)CC2)nc2ccccc21
InChIInChI=1S/C20H21F3N4S.C2H6O/c1-25-16-5-3-2-4-15(16)24-19(25)13-26-8-10-27(11-9-26)17-12-14(20(21,22)23)6-7-18(17)28;1-2-3/h2-7,12,28H,8-11,13H2,1H3;3H,2H2,1H3
InChIKeyBHXZAIFHZGVYNT-UHFFFAOYSA-N
XLogP4.20
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzimidazole
CID 46225320
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole
CID 24849789
1-[(1-methylbenzimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 24815354
2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid
CID 171780051
1-methyl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzimidazole
CID 22958604
4-ethoxy-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide
CID 167443750
4-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide
CID 167443603
1-methyl-2-(1,4,7-triazonan-1-ylmethyl)benzimidazole
CID 70105474
1-methyl-2-[(4-methylpiperidin-1-yl)methyl]benzimidazole
CID 6491167
2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol
CID 144965090
hydrazine;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-[(E)-prop-1-enyl]benzenecarboximidamide
CID 167443549
2-[(4-benzylpiperazin-1-yl)methyl]-1-butyl-5-(trifluoromethyl)benzimidazole
CID 134084220

Frequently Asked Questions

What is the IUPAC name of ethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol?
The IUPAC name of ethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol (CID 167443695) is ethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol.
What is the SMILES notation for ethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol?
The canonical SMILES for ethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol is CCO.Cn1c(CN2CCN(c3cc(C(F)(F)F)ccc3S)CC2)nc2ccccc21.
What is the InChIKey of ethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol?
The InChIKey is BHXZAIFHZGVYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4S.C2H6O/c1-25-16-5-3-2-4-15(16)24-19(25)13-26-8-10-27(11-9-26)17-12-14(20(21,22)23)6-7-18(17)28;1-2-3/h2-7,12,28H,8-11,13H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol?
ethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol has a molecular weight of 452.55 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 167443695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).