1-(4-benzoylpiperazin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

C19H22N4O2S — CID 30317649

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CCN(C(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C19H22N4O2S/c1-14-12-15(2)21-19(20-14)26-13-17(24)22-8-10-23(11-9-22)18(25)16-6-4-3-5-7-16/h3-7,12H,8-11,13H2,1-2H3
InChIKeyOPJBYAFFBYYLMN-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.17
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

1-(4-benzoylpiperazin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 30317649) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID30317649
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CCN(C(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C19H22N4O2S/c1-14-12-15(2)21-19(20-14)26-13-17(24)22-8-10-23(11-9-22)18(25)16-6-4-3-5-7-16/h3-7,12H,8-11,13H2,1-2H3
InChIKeyOPJBYAFFBYYLMN-UHFFFAOYSA-N
XLogP2.17
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-benzoylpiperazin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 30317649) is 1-(4-benzoylpiperazin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)N2CCN(C(=O)c3ccccc3)CC2)n1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is OPJBYAFFBYYLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-14-12-15(2)21-19(20-14)26-13-17(24)22-8-10-23(11-9-22)18(25)16-6-4-3-5-7-16/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-(4-benzoylpiperazin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 370.48 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 30317649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).