2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide

C15H27N3O2S — CID 63604392

IUPAC2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide
SMILESCCCC(CCC)(C(=O)N1CCNC(=O)C1CC)C(N)=S
InChIInChI=1S/C15H27N3O2S/c1-4-7-15(8-5-2,13(16)21)14(20)18-10-9-17-12(19)11(18)6-3/h11H,4-10H2,1-3H3,(H2,16,21)(H,17,19)
InChIKeyVXCHLMFXJSERAM-UHFFFAOYSA-N
MW313.47 g/mol
LogP1.60
Rot. Bonds7

About 2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide

2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide (PubChem CID 63604392) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide.

Molecular Properties

Compound Name2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide
PubChem CID63604392
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide
SMILESCCCC(CCC)(C(=O)N1CCNC(=O)C1CC)C(N)=S
InChIInChI=1S/C15H27N3O2S/c1-4-7-15(8-5-2,13(16)21)14(20)18-10-9-17-12(19)11(18)6-3/h11H,4-10H2,1-3H3,(H2,16,21)(H,17,19)
InChIKeyVXCHLMFXJSERAM-UHFFFAOYSA-N
XLogP1.60
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-ethyl-3-oxopiperazine-1-carbothioamide
CID 95240750
3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
CID 63603860
2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide
CID 115617005
4-(2-aminopentanoyl)-3-ethylpiperazin-2-one
CID 63602807
ethyl 2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoacetate
CID 63603542
2,2,2-trifluoroethyl 2-ethyl-3-oxopiperazine-1-carboxylate
CID 63661158
3-ethyl-4-(2-piperazin-1-ylacetyl)piperazin-2-one
CID 63600882
(3S)-3-ethyl-4-(3-piperidin-4-ylpropanoyl)piperazin-2-one
CID 124559943
3-ethyl-4-(2-methylcyclopropanecarbonyl)piperazin-2-one
CID 63602423
4-(2-bromopropanoyl)-3-ethylpiperazin-2-one
CID 107905248
3-ethyl-4-(3-methyl-2-propan-2-ylbutanoyl)piperazin-2-one
CID 114282285
4-(cyclopentanecarboximidoyl)-3-ethylpiperazin-2-one
CID 63603253

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide?
The IUPAC name of 2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide (CID 63604392) is 2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide.
What is the SMILES notation for 2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide?
The canonical SMILES for 2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide is CCCC(CCC)(C(=O)N1CCNC(=O)C1CC)C(N)=S.
What is the InChIKey of 2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide?
The InChIKey is VXCHLMFXJSERAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-4-7-15(8-5-2,13(16)21)14(20)18-10-9-17-12(19)11(18)6-3/h11H,4-10H2,1-3H3,(H2,16,21)(H,17,19).
What are the key properties of 2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide?
2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide has a molecular weight of 313.47 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide is sourced from PubChem (CID 63604392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).