4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione

C14H17N3O2S — CID 66068577

IUPAC4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1Cc1cc(C#CCN)cs1
InChIInChI=1S/C14H17N3O2S/c1-2-12-14(19)16-13(18)8-17(12)7-11-6-10(9-20-11)4-3-5-15/h6,9,12H,2,5,7-8,15H2,1H3,(H,16,18,19)
InChIKeyFTOCBLXMAYUVFX-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.30
Rot. Bonds3

About 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione

4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione (PubChem CID 66068577) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione
PubChem CID66068577
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1Cc1cc(C#CCN)cs1
InChIInChI=1S/C14H17N3O2S/c1-2-12-14(19)16-13(18)8-17(12)7-11-6-10(9-20-11)4-3-5-15/h6,9,12H,2,5,7-8,15H2,1H3,(H,16,18,19)
InChIKeyFTOCBLXMAYUVFX-UHFFFAOYSA-N
XLogP0.30
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione (CID 66068577) is 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1Cc1cc(C#CCN)cs1.
What is the InChIKey of 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is FTOCBLXMAYUVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-2-12-14(19)16-13(18)8-17(12)7-11-6-10(9-20-11)4-3-5-15/h6,9,12H,2,5,7-8,15H2,1H3,(H,16,18,19).
What are the key properties of 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione?
4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 291.38 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66068577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).