1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethane-1,2-dione

C24H23N3O3S — CID 24996346

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethane-1,2-dione
SMILESCc1nc(-c2ccc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cc2)cs1
InChIInChI=1S/C24H23N3O3S/c1-16-14-26(23(29)20-6-4-3-5-7-20)12-13-27(16)24(30)22(28)19-10-8-18(9-11-19)21-15-31-17(2)25-21/h3-11,15-16H,12-14H2,1-2H3/t16-/m1/s1
InChIKeyFRDDIVZONQCHOA-MRXNPFEDSA-N
MW433.53 g/mol
LogP3.67
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethane-1,2-dione (PubChem CID 24996346) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethane-1,2-dione
PubChem CID24996346
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethane-1,2-dione
SMILESCc1nc(-c2ccc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cc2)cs1
InChIInChI=1S/C24H23N3O3S/c1-16-14-26(23(29)20-6-4-3-5-7-20)12-13-27(16)24(30)22(28)19-10-8-18(9-11-19)21-15-31-17(2)25-21/h3-11,15-16H,12-14H2,1-2H3/t16-/m1/s1
InChIKeyFRDDIVZONQCHOA-MRXNPFEDSA-N
XLogP3.67
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethane-1,2-dione (CID 24996346) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethane-1,2-dione is Cc1nc(-c2ccc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cc2)cs1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethane-1,2-dione?
The InChIKey is FRDDIVZONQCHOA-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-16-14-26(23(29)20-6-4-3-5-7-20)12-13-27(16)24(30)22(28)19-10-8-18(9-11-19)21-15-31-17(2)25-21/h3-11,15-16H,12-14H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethane-1,2-dione has a molecular weight of 433.53 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 24996346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).