2-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C17H21F3N4O2S — CID 9215439

IUPAC2-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESC=CCNC(=S)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H21F3N4O2S/c1-2-7-21-16(27)24-10-8-23(9-11-24)12-15(25)22-13-3-5-14(6-4-13)26-17(18,19)20/h2-6H,1,7-12H2,(H,21,27)(H,22,25)
InChIKeyUKQXQYCNBJYHOE-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.20
Rot. Bonds6

About 2-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 9215439) has the molecular formula C17H21F3N4O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID9215439
Molecular FormulaC17H21F3N4O2S
Molecular Weight402.44 g/mol
Exact Mass402.13
IUPAC Name2-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESC=CCNC(=S)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H21F3N4O2S/c1-2-7-21-16(27)24-10-8-23(9-11-24)12-15(25)22-13-3-5-14(6-4-13)26-17(18,19)20/h2-6H,1,7-12H2,(H,21,27)(H,22,25)
InChIKeyUKQXQYCNBJYHOE-UHFFFAOYSA-N
XLogP2.20
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7516305
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29166416
2-[4-(4-aminobutanoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 119833580
2-[4-(4-methylbenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020888
N-(2-methylpropyl)-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]acetamide
CID 9435405
2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020912
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 43017485
N-[(4-fluorophenyl)methyl]-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]acetamide
CID 29164830
2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164788
2-[4-(quinoline-2-carbonyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 27852434
2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164778
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9129907

Frequently Asked Questions

What is the IUPAC name of 2-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 9215439) is 2-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is C=CCNC(=S)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is UKQXQYCNBJYHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2S/c1-2-7-21-16(27)24-10-8-23(9-11-24)12-15(25)22-13-3-5-14(6-4-13)26-17(18,19)20/h2-6H,1,7-12H2,(H,21,27)(H,22,25).
What are the key properties of 2-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 402.44 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 9215439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).