1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one

C18H28N2O2S — CID 60551588

IUPAC1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCN(C(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C18H28N2O2S/c1-3-4-5-6-7-8-17(21)19-11-13-20(14-12-19)18(22)16-10-9-15(2)23-16/h9-10H,3-8,11-14H2,1-2H3
InChIKeyJMWMMGKQBGWINH-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.70
Rot. Bonds7

About 1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one

1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one (PubChem CID 60551588) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one.

Molecular Properties

Compound Name1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one
PubChem CID60551588
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCN(C(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C18H28N2O2S/c1-3-4-5-6-7-8-17(21)19-11-13-20(14-12-19)18(22)16-10-9-15(2)23-16/h9-10H,3-8,11-14H2,1-2H3
InChIKeyJMWMMGKQBGWINH-UHFFFAOYSA-N
XLogP3.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanamide
CID 155937619
5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one
CID 55975598
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid
CID 120549555
(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
1-[4-(4-fluorobenzoyl)piperazin-1-yl]nonan-1-one
CID 78848555
1-[4-(furan-3-carbonyl)piperazin-1-yl]octan-1-one
CID 134022004
1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110805994
1-(5-methylthiophen-2-yl)octane-1,3-dione
CID 43138829
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117
(5-methylthiophen-2-yl)-morpholin-4-ylmethanone
CID 59130289

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one?
The IUPAC name of 1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one (CID 60551588) is 1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one.
What is the SMILES notation for 1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one?
The canonical SMILES for 1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one is CCCCCCCC(=O)N1CCN(C(=O)c2ccc(C)s2)CC1.
What is the InChIKey of 1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one?
The InChIKey is JMWMMGKQBGWINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-3-4-5-6-7-8-17(21)19-11-13-20(14-12-19)18(22)16-10-9-15(2)23-16/h9-10H,3-8,11-14H2,1-2H3.
What are the key properties of 1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one?
1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one has a molecular weight of 336.50 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one is sourced from PubChem (CID 60551588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).