4-[3-[(1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]propyl]piperazin-2-one

C13H20N6OS — CID 72888494

IUPAC4-[3-[(1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]propyl]piperazin-2-one
SMILESCc1nn(C)c2nc(NCCCN3CCNC(=O)C3)sc12
InChIInChI=1S/C13H20N6OS/c1-9-11-12(18(2)17-9)16-13(21-11)15-4-3-6-19-7-5-14-10(20)8-19/h3-8H2,1-2H3,(H,14,20)(H,15,16)
InChIKeyHHZDJUGSTCYSGU-UHFFFAOYSA-N
MW308.41 g/mol
LogP0.57
Rot. Bonds5

About 4-[3-[(1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]propyl]piperazin-2-one

4-[3-[(1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]propyl]piperazin-2-one (PubChem CID 72888494) has the molecular formula C13H20N6OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 4-[3-[(1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]propyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-[(1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]propyl]piperazin-2-one
PubChem CID72888494
Molecular FormulaC13H20N6OS
Molecular Weight308.41 g/mol
Exact Mass308.14
IUPAC Name4-[3-[(1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]propyl]piperazin-2-one
SMILESCc1nn(C)c2nc(NCCCN3CCNC(=O)C3)sc12
InChIInChI=1S/C13H20N6OS/c1-9-11-12(18(2)17-9)16-13(21-11)15-4-3-6-19-7-5-14-10(20)8-19/h3-8H2,1-2H3,(H,14,20)(H,15,16)
InChIKeyHHZDJUGSTCYSGU-UHFFFAOYSA-N
XLogP0.57
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]propyl]piperazin-2-one?
The IUPAC name of 4-[3-[(1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]propyl]piperazin-2-one (CID 72888494) is 4-[3-[(1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]propyl]piperazin-2-one.
What is the SMILES notation for 4-[3-[(1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]propyl]piperazin-2-one?
The canonical SMILES for 4-[3-[(1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]propyl]piperazin-2-one is Cc1nn(C)c2nc(NCCCN3CCNC(=O)C3)sc12.
What is the InChIKey of 4-[3-[(1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]propyl]piperazin-2-one?
The InChIKey is HHZDJUGSTCYSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS/c1-9-11-12(18(2)17-9)16-13(21-11)15-4-3-6-19-7-5-14-10(20)8-19/h3-8H2,1-2H3,(H,14,20)(H,15,16).
What are the key properties of 4-[3-[(1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]propyl]piperazin-2-one?
4-[3-[(1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]propyl]piperazin-2-one has a molecular weight of 308.41 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]propyl]piperazin-2-one is sourced from PubChem (CID 72888494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).