3,3-dimethyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazine-2,6-dione

C13H20N4O2S — CID 66075809

IUPAC3,3-dimethyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazine-2,6-dione
SMILESCCCNCc1cnc(N2CC(=O)NC(=O)C2(C)C)s1
InChIInChI=1S/C13H20N4O2S/c1-4-5-14-6-9-7-15-12(20-9)17-8-10(18)16-11(19)13(17,2)3/h7,14H,4-6,8H2,1-3H3,(H,16,18,19)
InChIKeyNNGTYSCVUQOWKJ-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.88
Rot. Bonds5

About 3,3-dimethyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazine-2,6-dione

3,3-dimethyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazine-2,6-dione (PubChem CID 66075809) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3,3-dimethyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazine-2,6-dione.

Molecular Properties

Compound Name3,3-dimethyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazine-2,6-dione
PubChem CID66075809
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name3,3-dimethyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazine-2,6-dione
SMILESCCCNCc1cnc(N2CC(=O)NC(=O)C2(C)C)s1
InChIInChI=1S/C13H20N4O2S/c1-4-5-14-6-9-7-15-12(20-9)17-8-10(18)16-11(19)13(17,2)3/h7,14H,4-6,8H2,1-3H3,(H,16,18,19)
InChIKeyNNGTYSCVUQOWKJ-UHFFFAOYSA-N
XLogP0.88
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazine-2,6-dione?
The IUPAC name of 3,3-dimethyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazine-2,6-dione (CID 66075809) is 3,3-dimethyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazine-2,6-dione.
What is the SMILES notation for 3,3-dimethyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazine-2,6-dione?
The canonical SMILES for 3,3-dimethyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazine-2,6-dione is CCCNCc1cnc(N2CC(=O)NC(=O)C2(C)C)s1.
What is the InChIKey of 3,3-dimethyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazine-2,6-dione?
The InChIKey is NNGTYSCVUQOWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-4-5-14-6-9-7-15-12(20-9)17-8-10(18)16-11(19)13(17,2)3/h7,14H,4-6,8H2,1-3H3,(H,16,18,19).
What are the key properties of 3,3-dimethyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazine-2,6-dione?
3,3-dimethyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazine-2,6-dione has a molecular weight of 296.40 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazine-2,6-dione is sourced from PubChem (CID 66075809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).