4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-2,6-dione

C12H17N3O2S — CID 66085243

IUPAC4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-2,6-dione
SMILESCc1ccsc1C(C(C)N)N1CC(=O)NC(=O)C1
InChIInChI=1S/C12H17N3O2S/c1-7-3-4-18-12(7)11(8(2)13)15-5-9(16)14-10(17)6-15/h3-4,8,11H,5-6,13H2,1-2H3,(H,14,16,17)
InChIKeyITRNQLWRZLQMFV-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.40
Rot. Bonds3

About 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-2,6-dione

4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-2,6-dione (PubChem CID 66085243) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-2,6-dione
PubChem CID66085243
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-2,6-dione
SMILESCc1ccsc1C(C(C)N)N1CC(=O)NC(=O)C1
InChIInChI=1S/C12H17N3O2S/c1-7-3-4-18-12(7)11(8(2)13)15-5-9(16)14-10(17)6-15/h3-4,8,11H,5-6,13H2,1-2H3,(H,14,16,17)
InChIKeyITRNQLWRZLQMFV-UHFFFAOYSA-N
XLogP0.40
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-2,6-dione?
The IUPAC name of 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-2,6-dione (CID 66085243) is 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-2,6-dione?
The canonical SMILES for 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-2,6-dione is Cc1ccsc1C(C(C)N)N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-2,6-dione?
The InChIKey is ITRNQLWRZLQMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-7-3-4-18-12(7)11(8(2)13)15-5-9(16)14-10(17)6-15/h3-4,8,11H,5-6,13H2,1-2H3,(H,14,16,17).
What are the key properties of 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-2,6-dione?
4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-2,6-dione has a molecular weight of 267.35 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-2,6-dione is sourced from PubChem (CID 66085243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).