1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethane-1,2-dione

C27H23N3O3S — CID 155527683

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(-c3nccs3)ccc2c1
InChIInChI=1S/C27H23N3O3S/c1-18-17-29(26(32)19-5-3-2-4-6-19)12-13-30(18)27(33)24(31)22-9-7-21-16-23(10-8-20(21)15-22)25-28-11-14-34-25/h2-11,14-16,18H,12-13,17H2,1H3/t18-/m1/s1
InChIKeyVOBLFLZXARTJCT-GOSISDBHSA-N
MW469.57 g/mol
LogP4.52
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethane-1,2-dione (PubChem CID 155527683) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethane-1,2-dione
PubChem CID155527683
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(-c3nccs3)ccc2c1
InChIInChI=1S/C27H23N3O3S/c1-18-17-29(26(32)19-5-3-2-4-6-19)12-13-30(18)27(33)24(31)22-9-7-21-16-23(10-8-20(21)15-22)25-28-11-14-34-25/h2-11,14-16,18H,12-13,17H2,1H3/t18-/m1/s1
InChIKeyVOBLFLZXARTJCT-GOSISDBHSA-N
XLogP4.52
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.52
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-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethane-1,2-dione (CID 155527683) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(-c3nccs3)ccc2c1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethane-1,2-dione?
The InChIKey is VOBLFLZXARTJCT-GOSISDBHSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-18-17-29(26(32)19-5-3-2-4-6-19)12-13-30(18)27(33)24(31)22-9-7-21-16-23(10-8-20(21)15-22)25-28-11-14-34-25/h2-11,14-16,18H,12-13,17H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethane-1,2-dione has a molecular weight of 469.57 g/mol, XLogP of 4.52, 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-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethane-1,2-dione is sourced from PubChem (CID 155527683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).