1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one

C20H33N3O2S — CID 110617956

IUPAC1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
SMILESCCN(CC)CCC(=O)N1CCN(C(=O)CCCCc2cccs2)CC1
InChIInChI=1S/C20H33N3O2S/c1-3-21(4-2)12-11-20(25)23-15-13-22(14-16-23)19(24)10-6-5-8-18-9-7-17-26-18/h7,9,17H,3-6,8,10-16H2,1-2H3
InChIKeyFEJOMDHNMIZTBO-UHFFFAOYSA-N
MW379.57 g/mol
LogP2.86
Rot. Bonds10

About 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one

1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one (PubChem CID 110617956) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one.

Molecular Properties

Compound Name1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
PubChem CID110617956
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC Name1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
SMILESCCN(CC)CCC(=O)N1CCN(C(=O)CCCCc2cccs2)CC1
InChIInChI=1S/C20H33N3O2S/c1-3-21(4-2)12-11-20(25)23-15-13-22(14-16-23)19(24)10-6-5-8-18-9-7-17-26-18/h7,9,17H,3-6,8,10-16H2,1-2H3
InChIKeyFEJOMDHNMIZTBO-UHFFFAOYSA-N
XLogP2.86
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110420377
ethyl 4-(5-thiophen-2-ylpentanoyl)piperazine-1-carboxylate
CID 110297724
1-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110420641
1-(4-hydroxy-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 80706917
4-ethyl-1-(4-thiophen-2-ylbutanoyl)piperidine-4-carboxylic acid
CID 63124753
1-[4-(2-oxopropyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110665574
4-(2-chlorophenyl)-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]butan-1-one
CID 110423196
1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 78774501
2-oxo-N-propan-2-yl-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetamide
CID 51305589
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 80665416
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 78769597
1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95325652

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one?
The IUPAC name of 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one (CID 110617956) is 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one.
What is the SMILES notation for 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one?
The canonical SMILES for 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one is CCN(CC)CCC(=O)N1CCN(C(=O)CCCCc2cccs2)CC1.
What is the InChIKey of 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one?
The InChIKey is FEJOMDHNMIZTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S/c1-3-21(4-2)12-11-20(25)23-15-13-22(14-16-23)19(24)10-6-5-8-18-9-7-17-26-18/h7,9,17H,3-6,8,10-16H2,1-2H3.
What are the key properties of 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one?
1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one has a molecular weight of 379.57 g/mol, XLogP of 2.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one is sourced from PubChem (CID 110617956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).