4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazine-2,6-dione

C13H20N4O2S — CID 66075448

IUPAC4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1ncc(CNC(C)(C)C)s1
InChIInChI=1S/C13H20N4O2S/c1-8-11(19)16-10(18)7-17(8)12-14-5-9(20-12)6-15-13(2,3)4/h5,8,15H,6-7H2,1-4H3,(H,16,18,19)
InChIKeyPIBPBIQWHHMFLI-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.88
Rot. Bonds3

About 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazine-2,6-dione

4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazine-2,6-dione (PubChem CID 66075448) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazine-2,6-dione
PubChem CID66075448
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1ncc(CNC(C)(C)C)s1
InChIInChI=1S/C13H20N4O2S/c1-8-11(19)16-10(18)7-17(8)12-14-5-9(20-12)6-15-13(2,3)4/h5,8,15H,6-7H2,1-4H3,(H,16,18,19)
InChIKeyPIBPBIQWHHMFLI-UHFFFAOYSA-N
XLogP0.88
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazin-2-one
CID 63607199
3-methyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazin-2-one
CID 63607028
N-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 62754591
N-[[2-(2,2-dimethylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 55162913
4-[2-(tert-butylamino)ethyl]-3-methylpiperazine-2,6-dione
CID 107446487
N-[[2-(4-ethyl-4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 63163672
4-[5-[(cyclopropylamino)methyl]-1,3-thiazol-2-yl]piperazine-2,6-dione
CID 66062982
4-[2-(ethylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione
CID 80851303
N-[[2-(2,2-dimethylmorpholin-4-yl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 62751979
4-[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]-3-methylpiperazine-2,6-dione
CID 80636173
3,3-dimethyl-4-[5-(propylaminomethyl)-1,3-thiazol-2-yl]piperazine-2,6-dione
CID 66075809
4-(4-acetyl-1,3-thiazol-2-yl)-3-methylpiperazine-2,6-dione
CID 66073903

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazine-2,6-dione (CID 66075448) is 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1c1ncc(CNC(C)(C)C)s1.
What is the InChIKey of 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazine-2,6-dione?
The InChIKey is PIBPBIQWHHMFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-8-11(19)16-10(18)7-17(8)12-14-5-9(20-12)6-15-13(2,3)4/h5,8,15H,6-7H2,1-4H3,(H,16,18,19).
What are the key properties of 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazine-2,6-dione?
4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazine-2,6-dione has a molecular weight of 296.40 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66075448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).