1-[4-(3-ethylthiophene-2-carbonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C14H17F3N2O2S — CID 51099293

IUPAC1-[4-(3-ethylthiophene-2-carbonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCc1ccsc1C(=O)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C14H17F3N2O2S/c1-2-10-3-8-22-12(10)13(21)19-6-4-18(5-7-19)11(20)9-14(15,16)17/h3,8H,2,4-7,9H2,1H3
InChIKeyDOJZUMFXGJMNGM-UHFFFAOYSA-N
MW334.36 g/mol
LogP2.55
Rot. Bonds3

About 1-[4-(3-ethylthiophene-2-carbonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-(3-ethylthiophene-2-carbonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 51099293) has the molecular formula C14H17F3N2O2S and a molecular weight of 334.36 g/mol. Its IUPAC name is 1-[4-(3-ethylthiophene-2-carbonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-(3-ethylthiophene-2-carbonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID51099293
Molecular FormulaC14H17F3N2O2S
Molecular Weight334.36 g/mol
Exact Mass334.10
IUPAC Name1-[4-(3-ethylthiophene-2-carbonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCc1ccsc1C(=O)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C14H17F3N2O2S/c1-2-10-3-8-22-12(10)13(21)19-6-4-18(5-7-19)11(20)9-14(15,16)17/h3,8H,2,4-7,9H2,1H3
InChIKeyDOJZUMFXGJMNGM-UHFFFAOYSA-N
XLogP2.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethylthiophene-2-carbonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-(3-ethylthiophene-2-carbonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 51099293) is 1-[4-(3-ethylthiophene-2-carbonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-(3-ethylthiophene-2-carbonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-(3-ethylthiophene-2-carbonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CCc1ccsc1C(=O)N1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-[4-(3-ethylthiophene-2-carbonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is DOJZUMFXGJMNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2S/c1-2-10-3-8-22-12(10)13(21)19-6-4-18(5-7-19)11(20)9-14(15,16)17/h3,8H,2,4-7,9H2,1H3.
What are the key properties of 1-[4-(3-ethylthiophene-2-carbonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-(3-ethylthiophene-2-carbonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 334.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethylthiophene-2-carbonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 51099293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).