1-[5-(3,4-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone

C13H15F3N2O2S — CID 87353030

IUPAC1-[5-(3,4-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone
SMILESCC1CN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CCN1C
InChIInChI=1S/C13H15F3N2O2S/c1-8-7-18(6-5-17(8)2)12(20)10-4-3-9(21-10)11(19)13(14,15)16/h3-4,8H,5-7H2,1-2H3
InChIKeySSAZHZHVYNPCIV-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.27
Rot. Bonds2

About 1-[5-(3,4-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone

1-[5-(3,4-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone (PubChem CID 87353030) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is 1-[5-(3,4-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-(3,4-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone
PubChem CID87353030
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name1-[5-(3,4-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone
SMILESCC1CN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CCN1C
InChIInChI=1S/C13H15F3N2O2S/c1-8-7-18(6-5-17(8)2)12(20)10-4-3-9(21-10)11(19)13(14,15)16/h3-4,8H,5-7H2,1-2H3
InChIKeySSAZHZHVYNPCIV-UHFFFAOYSA-N
XLogP2.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-(3,4-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone (CID 87353030) is 1-[5-(3,4-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-(3,4-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-(3,4-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone is CC1CN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CCN1C.
What is the InChIKey of 1-[5-(3,4-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is SSAZHZHVYNPCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c1-8-7-18(6-5-17(8)2)12(20)10-4-3-9(21-10)11(19)13(14,15)16/h3-4,8H,5-7H2,1-2H3.
What are the key properties of 1-[5-(3,4-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone?
1-[5-(3,4-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 320.34 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dimethylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87353030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).