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

C23H21N3O3S — CID 24996345

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C23H21N3O3S/c1-16-15-25(22(28)19-5-3-2-4-6-19)12-13-26(16)23(29)20(27)17-7-9-18(10-8-17)21-24-11-14-30-21/h2-11,14,16H,12-13,15H2,1H3/t16-/m1/s1
InChIKeyASDSSHQJENAUNY-MRXNPFEDSA-N
MW419.51 g/mol
LogP3.37
Rot. Bonds4

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

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethane-1,2-dione (PubChem CID 24996345) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethane-1,2-dione
PubChem CID24996345
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C23H21N3O3S/c1-16-15-25(22(28)19-5-3-2-4-6-19)12-13-26(16)23(29)20(27)17-7-9-18(10-8-17)21-24-11-14-30-21/h2-11,14,16H,12-13,15H2,1H3/t16-/m1/s1
InChIKeyASDSSHQJENAUNY-MRXNPFEDSA-N
XLogP3.37
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[pyridin-2-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide
CID 57402288
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethane-1,2-dione
CID 155527683
(4-Phenylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 15951403
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4-thiazol-5-ylphenyl)ethane-1,2-dione
CID 24994761
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4-thiazol-4-ylphenyl)ethane-1,2-dione
CID 44191531
N-[1-[1-(4-benzylbenzoyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
CID 56924952
3-(dimethylamino)-5-ethyl-6-methyl-4-(3-thiazol-2-ylbenzoyl)-1H-pyridin-2-one
CID 3012801
2-(4-Benzoyl-2-oxo-piperazin-1-yl)-N-[(R)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44376101
N-[(1S)-4-[(Aminoiminomethyl)amino]-1-(2-thiazolylcarbonyl)butyl]-4-benzoyl-2-oxo-1-piperazineacetamide
CID 44453374
4-(3-(3-carbamoylphenyl)-1-(thiazol-2-ylmethyl)piperidin-3-yl)-N,N-diethylbenzamide
CID 46190939
N,N-dimethyl-4-[pyridin-2-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide
CID 46869046
N-ethyl-N-methyl-4-[(R)-pyridin-3-yl-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methyl]benzamide
CID 57401137

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethane-1,2-dione (CID 24996345) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2nccs2)cc1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethane-1,2-dione?
The InChIKey is ASDSSHQJENAUNY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-16-15-25(22(28)19-5-3-2-4-6-19)12-13-26(16)23(29)20(27)17-7-9-18(10-8-17)21-24-11-14-30-21/h2-11,14,16H,12-13,15H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethane-1,2-dione has a molecular weight of 419.51 g/mol, XLogP of 3.37, 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-(1,3-thiazol-2-yl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 24996345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).