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

C17H21F3N4O2S — CID 7516305

IUPAC2-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN1CCN(C(=S)NC2CC2)CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H21F3N4O2S/c18-17(19,20)26-14-5-3-12(4-6-14)21-15(25)11-23-7-9-24(10-8-23)16(27)22-13-1-2-13/h3-6,13H,1-2,7-11H2,(H,21,25)(H,22,27)
InChIKeyYMQHEYPETPHCHS-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.18
Rot. Bonds5

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

2-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 7516305) has the molecular formula C17H21F3N4O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID7516305
Molecular FormulaC17H21F3N4O2S
Molecular Weight402.44 g/mol
Exact Mass402.13
IUPAC Name2-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN1CCN(C(=S)NC2CC2)CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H21F3N4O2S/c18-17(19,20)26-14-5-3-12(4-6-14)21-15(25)11-23-7-9-24(10-8-23)16(27)22-13-1-2-13/h3-6,13H,1-2,7-11H2,(H,21,25)(H,22,27)
InChIKeyYMQHEYPETPHCHS-UHFFFAOYSA-N
XLogP2.18
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9215439
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-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020912
2-[4-(cyclohexylmethyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8804725
2-[4-(4-methylbenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020888
2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164788
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 43017485
N-(2-methylpropyl)-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]acetamide
CID 9435405
2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 60567807
2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 55735068
2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164778

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 7516305) is 2-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CN1CCN(C(=S)NC2CC2)CC1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is YMQHEYPETPHCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2S/c18-17(19,20)26-14-5-3-12(4-6-14)21-15(25)11-23-7-9-24(10-8-23)16(27)22-13-1-2-13/h3-6,13H,1-2,7-11H2,(H,21,25)(H,22,27).
What are the key properties of 2-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 402.44 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 7516305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).