4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide

C17H25N3O3S2 — CID 9472061

IUPAC4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide
SMILESCC(=O)N1CCN(C(=O)CCC(=O)NCCSCc2cccs2)CC1
InChIInChI=1S/C17H25N3O3S2/c1-14(21)19-7-9-20(10-8-19)17(23)5-4-16(22)18-6-12-24-13-15-3-2-11-25-15/h2-3,11H,4-10,12-13H2,1H3,(H,18,22)
InChIKeyOEALKABTDRKCFS-UHFFFAOYSA-N
MW383.54 g/mol
LogP1.57
Rot. Bonds8

About 4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide

4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide (PubChem CID 9472061) has the molecular formula C17H25N3O3S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide
PubChem CID9472061
Molecular FormulaC17H25N3O3S2
Molecular Weight383.54 g/mol
Exact Mass383.13
IUPAC Name4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide
SMILESCC(=O)N1CCN(C(=O)CCC(=O)NCCSCc2cccs2)CC1
InChIInChI=1S/C17H25N3O3S2/c1-14(21)19-7-9-20(10-8-19)17(23)5-4-16(22)18-6-12-24-13-15-3-2-11-25-15/h2-3,11H,4-10,12-13H2,1H3,(H,18,22)
InChIKeyOEALKABTDRKCFS-UHFFFAOYSA-N
XLogP1.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide
CID 3981931
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
CID 51180610
1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide
CID 18086697
3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide
CID 46446404
2-(4-chlorophenoxy)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide
CID 7582665
N-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperidin-1-yl]propyl]acetamide
CID 110354371
1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
CID 47030902
N-[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl]adamantane-1-carboxamide
CID 18116583
1-[4-(2-oxopropyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110665574
5-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]thiophene-2-carboxamide
CID 46516732
N-methyl-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 60645758
4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 46684444

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide (CID 9472061) is 4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide is CC(=O)N1CCN(C(=O)CCC(=O)NCCSCc2cccs2)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide?
The InChIKey is OEALKABTDRKCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S2/c1-14(21)19-7-9-20(10-8-19)17(23)5-4-16(22)18-6-12-24-13-15-3-2-11-25-15/h2-3,11H,4-10,12-13H2,1H3,(H,18,22).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide?
4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide has a molecular weight of 383.54 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide is sourced from PubChem (CID 9472061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).