1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione

C23H20ClN3O4 — CID 24995076

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cnco2)c(Cl)c1
InChIInChI=1S/C23H20ClN3O4/c1-15-13-26(22(29)16-5-3-2-4-6-16)9-10-27(15)23(30)21(28)17-7-8-18(19(24)11-17)20-12-25-14-31-20/h2-8,11-12,14-15H,9-10,13H2,1H3/t15-/m1/s1
InChIKeySRPWSAQQZHADIW-OAHLLOKOSA-N
MW437.88 g/mol
LogP3.55
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione (PubChem CID 24995076) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
PubChem CID24995076
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cnco2)c(Cl)c1
InChIInChI=1S/C23H20ClN3O4/c1-15-13-26(22(29)16-5-3-2-4-6-16)9-10-27(15)23(30)21(28)17-7-8-18(19(24)11-17)20-12-25-14-31-20/h2-8,11-12,14-15H,9-10,13H2,1H3/t15-/m1/s1
InChIKeySRPWSAQQZHADIW-OAHLLOKOSA-N
XLogP3.55
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 53.55
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-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione (CID 24995076) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cnco2)c(Cl)c1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione?
The InChIKey is SRPWSAQQZHADIW-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c1-15-13-26(22(29)16-5-3-2-4-6-16)9-10-27(15)23(30)21(28)17-7-8-18(19(24)11-17)20-12-25-14-31-20/h2-8,11-12,14-15H,9-10,13H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione has a molecular weight of 437.88 g/mol, XLogP of 3.55, 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-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 24995076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).