1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione

C22H22N6O3 — CID 69413754

IUPAC1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2nnn(C)n2)cc1
InChIInChI=1S/C22H22N6O3/c1-15-14-27(21(30)18-6-4-3-5-7-18)12-13-28(15)22(31)19(29)16-8-10-17(11-9-16)20-23-25-26(2)24-20/h3-11,15H,12-14H2,1-2H3
InChIKeyVEPUWHFGVUVGRW-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.43
Rot. Bonds4

About 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione (PubChem CID 69413754) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione
PubChem CID69413754
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2nnn(C)n2)cc1
InChIInChI=1S/C22H22N6O3/c1-15-14-27(21(30)18-6-4-3-5-7-18)12-13-28(15)22(31)19(29)16-8-10-17(11-9-16)20-23-25-26(2)24-20/h3-11,15H,12-14H2,1-2H3
InChIKeyVEPUWHFGVUVGRW-UHFFFAOYSA-N
XLogP1.43
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1H-pyrrol-2-yl)phenyl]ethane-1,2-dione
CID 90920124
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 59058926
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione
CID 24993834
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione
CID 59007173
1-(4-benzoyl-2-methylpiperazin-1-yl)propane-1,2-dione
CID 23568523
1-(1,3-benzothiazol-2-yl)-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione
CID 11618118
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione
CID 59007196
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
CID 24994461
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506286
[3-(2-methylphenoxy)azetidin-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 70774161
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 5495813
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2,6-dichloro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]ethane-1,2-dione
CID 59007142

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione (CID 69413754) is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2nnn(C)n2)cc1.
What is the InChIKey of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione?
The InChIKey is VEPUWHFGVUVGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-15-14-27(21(30)18-6-4-3-5-7-18)12-13-28(15)22(31)19(29)16-8-10-17(11-9-16)20-23-25-26(2)24-20/h3-11,15H,12-14H2,1-2H3.
What are the key properties of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione?
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione has a molecular weight of 418.46 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 69413754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).