4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C17H20F3N3O2S — CID 1312416

IUPAC4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESO=C([C@H]1CCCO1)N1CCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F3N3O2S/c18-17(19,20)12-3-1-4-13(11-12)21-16(26)23-8-6-22(7-9-23)15(24)14-5-2-10-25-14/h1,3-4,11,14H,2,5-10H2,(H,21,26)/t14-/m1/s1
InChIKeyXTLMEYCVKCLWGM-CQSZACIVSA-N
MW387.43 g/mol
LogP2.73
Rot. Bonds2

About 4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 1312416) has the molecular formula C17H20F3N3O2S and a molecular weight of 387.43 g/mol. Its IUPAC name is 4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID1312416
Molecular FormulaC17H20F3N3O2S
Molecular Weight387.43 g/mol
Exact Mass387.12
IUPAC Name4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESO=C([C@H]1CCCO1)N1CCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F3N3O2S/c18-17(19,20)12-3-1-4-13(11-12)21-16(26)23-8-6-22(7-9-23)15(24)14-5-2-10-25-14/h1,3-4,11,14H,2,5-10H2,(H,21,26)/t14-/m1/s1
InChIKeyXTLMEYCVKCLWGM-CQSZACIVSA-N
XLogP2.73
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-oxolan-2-yl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 7346665
[(2R)-oxolan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222722
N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 2986376
N-(3,4-dichlorophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1333024
N-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 2030671
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3867871
1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 51968428
N-(4-bromophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1301969
N-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1301971
N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 27057320
N-[3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]acetamide
CID 55347361
3-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 42240852

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 1312416) is 4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is O=C([C@H]1CCCO1)N1CCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is XTLMEYCVKCLWGM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20F3N3O2S/c18-17(19,20)12-3-1-4-13(11-12)21-16(26)23-8-6-22(7-9-23)15(24)14-5-2-10-25-14/h1,3-4,11,14H,2,5-10H2,(H,21,26)/t14-/m1/s1.
What are the key properties of 4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 387.43 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 1312416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).