[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone

C20H24N2O3S — CID 110801945

IUPAC[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCCOc1cc(C)c(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1C
InChIInChI=1S/C20H24N2O3S/c1-4-25-17-13-14(2)16(12-15(17)3)19(23)21-7-9-22(10-8-21)20(24)18-6-5-11-26-18/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyKIUZZXPQAKYGSF-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.36
Rot. Bonds4

About [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone

[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 110801945) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID110801945
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCCOc1cc(C)c(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1C
InChIInChI=1S/C20H24N2O3S/c1-4-25-17-13-14(2)16(12-15(17)3)19(23)21-7-9-22(10-8-21)20(24)18-6-5-11-26-18/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyKIUZZXPQAKYGSF-UHFFFAOYSA-N
XLogP3.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

thiophen-2-yl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 29023726
(4-ethoxy-2,5-dimethylphenyl)-piperidin-1-ylmethanone
CID 110761639
2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 108535595
(4-ethoxy-2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110761665
(3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 137338195
[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110816655
[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110815159
ethyl 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoate
CID 108569593
1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815162
4-(4-ethoxy-2,5-dimethylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812410
2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546420
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 110801945) is [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone is CCOc1cc(C)c(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1C.
What is the InChIKey of [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is KIUZZXPQAKYGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-4-25-17-13-14(2)16(12-15(17)3)19(23)21-7-9-22(10-8-21)20(24)18-6-5-11-26-18/h5-6,11-13H,4,7-10H2,1-3H3.
What are the key properties of [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 372.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 110801945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).