1-[5-(4-acetylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone

C13H13F3N2O3S — CID 67314774

IUPAC1-[5-(4-acetylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1
InChIInChI=1S/C13H13F3N2O3S/c1-8(19)17-4-6-18(7-5-17)12(21)10-3-2-9(22-10)11(20)13(14,15)16/h2-3H,4-7H2,1H3
InChIKeyUTEMMSXXJOZBPI-UHFFFAOYSA-N
MW334.32 g/mol
LogP1.80
Rot. Bonds2

About 1-[5-(4-acetylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone

1-[5-(4-acetylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone (PubChem CID 67314774) has the molecular formula C13H13F3N2O3S and a molecular weight of 334.32 g/mol. Its IUPAC name is 1-[5-(4-acetylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-(4-acetylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone
PubChem CID67314774
Molecular FormulaC13H13F3N2O3S
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC Name1-[5-(4-acetylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1
InChIInChI=1S/C13H13F3N2O3S/c1-8(19)17-4-6-18(7-5-17)12(21)10-3-2-9(22-10)11(20)13(14,15)16/h2-3H,4-7H2,1H3
InChIKeyUTEMMSXXJOZBPI-UHFFFAOYSA-N
XLogP1.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-acetylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-(4-acetylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone (CID 67314774) is 1-[5-(4-acetylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-(4-acetylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-(4-acetylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone is CC(=O)N1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1.
What is the InChIKey of 1-[5-(4-acetylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is UTEMMSXXJOZBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3S/c1-8(19)17-4-6-18(7-5-17)12(21)10-3-2-9(22-10)11(20)13(14,15)16/h2-3H,4-7H2,1H3.
What are the key properties of 1-[5-(4-acetylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone?
1-[5-(4-acetylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 334.32 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-acetylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 67314774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).