2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C21H22F3N5OS — CID 55331351

IUPAC2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCCn1c(SCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc2ccccc21
InChIInChI=1S/C21H22F3N5OS/c1-2-29-17-6-4-3-5-16(17)26-20(29)31-14-19(30)28-11-9-27(10-12-28)18-8-7-15(13-25-18)21(22,23)24/h3-8,13H,2,9-12,14H2,1H3
InChIKeyPJPKYSOEIJDQJW-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.91
Rot. Bonds5

About 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 55331351) has the molecular formula C21H22F3N5OS and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID55331351
Molecular FormulaC21H22F3N5OS
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC Name2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCCn1c(SCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc2ccccc21
InChIInChI=1S/C21H22F3N5OS/c1-2-29-17-6-4-3-5-16(17)26-20(29)31-14-19(30)28-11-9-27(10-12-28)18-8-7-15(13-25-18)21(22,23)24/h3-8,13H,2,9-12,14H2,1H3
InChIKeyPJPKYSOEIJDQJW-UHFFFAOYSA-N
XLogP3.91
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone 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

2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759939
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 40688694
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40673693
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 17473571
5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38745140
methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7246530
N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide
CID 37096307
4-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-1-one
CID 78772282
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716
4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione
CID 26661546

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 55331351) is 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is CCn1c(SCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc2ccccc21.
What is the InChIKey of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is PJPKYSOEIJDQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5OS/c1-2-29-17-6-4-3-5-16(17)26-20(29)31-14-19(30)28-11-9-27(10-12-28)18-8-7-15(13-25-18)21(22,23)24/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 449.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55331351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).