1-[4-(2,5-dimethylthiophene-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone

C18H21N3O2S — CID 56825433

IUPAC1-[4-(2,5-dimethylthiophene-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone
SMILESCc1cc(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)c(C)s1
InChIInChI=1S/C18H21N3O2S/c1-13-11-16(14(2)24-13)18(23)21-9-7-20(8-10-21)17(22)12-15-5-3-4-6-19-15/h3-6,11H,7-10,12H2,1-2H3
InChIKeyIRRABMFKMMOFDT-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.29
Rot. Bonds3

About 1-[4-(2,5-dimethylthiophene-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone

1-[4-(2,5-dimethylthiophene-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone (PubChem CID 56825433) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylthiophene-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[4-(2,5-dimethylthiophene-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone
PubChem CID56825433
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-[4-(2,5-dimethylthiophene-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone
SMILESCc1cc(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)c(C)s1
InChIInChI=1S/C18H21N3O2S/c1-13-11-16(14(2)24-13)18(23)21-9-7-20(8-10-21)17(22)12-15-5-3-4-6-19-15/h3-6,11H,7-10,12H2,1-2H3
InChIKeyIRRABMFKMMOFDT-UHFFFAOYSA-N
XLogP2.29
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylthiophene-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[4-(2,5-dimethylthiophene-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone (CID 56825433) is 1-[4-(2,5-dimethylthiophene-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[4-(2,5-dimethylthiophene-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[4-(2,5-dimethylthiophene-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone is Cc1cc(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)c(C)s1.
What is the InChIKey of 1-[4-(2,5-dimethylthiophene-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone?
The InChIKey is IRRABMFKMMOFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13-11-16(14(2)24-13)18(23)21-9-7-20(8-10-21)17(22)12-15-5-3-4-6-19-15/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 1-[4-(2,5-dimethylthiophene-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone?
1-[4-(2,5-dimethylthiophene-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 343.45 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylthiophene-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 56825433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).