1-methyl-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione

C11H17N5O2S — CID 80608371

IUPAC1-methyl-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione
SMILESCCCNc1nnc(CN2CCN(C)C(=O)C2=O)s1
InChIInChI=1S/C11H17N5O2S/c1-3-4-12-11-14-13-8(19-11)7-16-6-5-15(2)9(17)10(16)18/h3-7H2,1-2H3,(H,12,14)
InChIKeyQYDYHDKSZOQDSI-UHFFFAOYSA-N
MW283.36 g/mol
LogP0.16
Rot. Bonds5

About 1-methyl-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione

1-methyl-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione (PubChem CID 80608371) has the molecular formula C11H17N5O2S and a molecular weight of 283.36 g/mol. Its IUPAC name is 1-methyl-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-methyl-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione
PubChem CID80608371
Molecular FormulaC11H17N5O2S
Molecular Weight283.36 g/mol
Exact Mass283.11
IUPAC Name1-methyl-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione
SMILESCCCNc1nnc(CN2CCN(C)C(=O)C2=O)s1
InChIInChI=1S/C11H17N5O2S/c1-3-4-12-11-14-13-8(19-11)7-16-6-5-15(2)9(17)10(16)18/h3-7H2,1-2H3,(H,12,14)
InChIKeyQYDYHDKSZOQDSI-UHFFFAOYSA-N
XLogP0.16
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-methyl-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione (CID 80608371) is 1-methyl-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-methyl-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-methyl-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione is CCCNc1nnc(CN2CCN(C)C(=O)C2=O)s1.
What is the InChIKey of 1-methyl-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione?
The InChIKey is QYDYHDKSZOQDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2S/c1-3-4-12-11-14-13-8(19-11)7-16-6-5-15(2)9(17)10(16)18/h3-7H2,1-2H3,(H,12,14).
What are the key properties of 1-methyl-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione?
1-methyl-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione has a molecular weight of 283.36 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 80608371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).