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

C17H18N4O2S — CID 166103507

IUPAC1-(1-methylcyclopropyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione
SMILESCC1(N2CCN(Cc3nnc(-c4ccccc4)s3)C(=O)C2=O)CC1
InChIInChI=1S/C17H18N4O2S/c1-17(7-8-17)21-10-9-20(15(22)16(21)23)11-13-18-19-14(24-13)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyCOOBAEOCKMCQKT-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.93
Rot. Bonds4

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

1-(1-methylcyclopropyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione (PubChem CID 166103507) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-(1-methylcyclopropyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-(1-methylcyclopropyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione
PubChem CID166103507
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-(1-methylcyclopropyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione
SMILESCC1(N2CCN(Cc3nnc(-c4ccccc4)s3)C(=O)C2=O)CC1
InChIInChI=1S/C17H18N4O2S/c1-17(7-8-17)21-10-9-20(15(22)16(21)23)11-13-18-19-14(24-13)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyCOOBAEOCKMCQKT-UHFFFAOYSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1-methylcyclopropyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylcyclopropyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-(1-methylcyclopropyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione (CID 166103507) is 1-(1-methylcyclopropyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-(1-methylcyclopropyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-(1-methylcyclopropyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione is CC1(N2CCN(Cc3nnc(-c4ccccc4)s3)C(=O)C2=O)CC1.
What is the InChIKey of 1-(1-methylcyclopropyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione?
The InChIKey is COOBAEOCKMCQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-17(7-8-17)21-10-9-20(15(22)16(21)23)11-13-18-19-14(24-13)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3.
What are the key properties of 1-(1-methylcyclopropyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione?
1-(1-methylcyclopropyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione has a molecular weight of 342.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylcyclopropyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 166103507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).