1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C17H22FN5OS2 — CID 51190865

IUPAC1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCCN1CCN(C(=O)C(C)Sc2nnc(Nc3cccc(F)c3)s2)CC1
InChIInChI=1S/C17H22FN5OS2/c1-3-22-7-9-23(10-8-22)15(24)12(2)25-17-21-20-16(26-17)19-14-6-4-5-13(18)11-14/h4-6,11-12H,3,7-10H2,1-2H3,(H,19,20)
InChIKeyWEZOOLZCICJGKR-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.07
Rot. Bonds6

About 1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 51190865) has the molecular formula C17H22FN5OS2 and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID51190865
Molecular FormulaC17H22FN5OS2
Molecular Weight395.53 g/mol
Exact Mass395.12
IUPAC Name1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCCN1CCN(C(=O)C(C)Sc2nnc(Nc3cccc(F)c3)s2)CC1
InChIInChI=1S/C17H22FN5OS2/c1-3-22-7-9-23(10-8-22)15(24)12(2)25-17-21-20-16(26-17)19-14-6-4-5-13(18)11-14/h4-6,11-12H,3,7-10H2,1-2H3,(H,19,20)
InChIKeyWEZOOLZCICJGKR-UHFFFAOYSA-N
XLogP3.07
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one 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

(2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9221279
(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7863146
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 9327407
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8836076
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 8674371
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 8674236
(2S)-N-(2,6-dimethylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972491
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972615
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18194114
(2R)-N-(3-acetylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8674132
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8972497
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8972507

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 51190865) is 1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is CCN1CCN(C(=O)C(C)Sc2nnc(Nc3cccc(F)c3)s2)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is WEZOOLZCICJGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5OS2/c1-3-22-7-9-23(10-8-22)15(24)12(2)25-17-21-20-16(26-17)19-14-6-4-5-13(18)11-14/h4-6,11-12H,3,7-10H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 395.53 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 51190865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).