1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone

C19H23ClN4OS — CID 8809778

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nc(C)c1C
InChIInChI=1S/C19H23ClN4OS/c1-13-14(2)21-19(22-15(13)3)26-12-18(25)24-9-7-23(8-10-24)17-6-4-5-16(20)11-17/h4-6,11H,7-10,12H2,1-3H3
InChIKeyVKBSJECJJCNHGU-UHFFFAOYSA-N
MW390.94 g/mol
LogP3.50
Rot. Bonds4

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 8809778) has the molecular formula C19H23ClN4OS and a molecular weight of 390.94 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID8809778
Molecular FormulaC19H23ClN4OS
Molecular Weight390.94 g/mol
Exact Mass390.13
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nc(C)c1C
InChIInChI=1S/C19H23ClN4OS/c1-13-14(2)21-19(22-15(13)3)26-12-18(25)24-9-7-23(8-10-24)17-6-4-5-16(20)11-17/h4-6,11H,7-10,12H2,1-3H3
InChIKeyVKBSJECJJCNHGU-UHFFFAOYSA-N
XLogP3.50
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 42753897
2-[2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 46699831
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 2197758
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 40673779
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 60608065
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27009750
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 18099155
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46817430
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 60614124
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9152988

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone (CID 8809778) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone is Cc1nc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nc(C)c1C.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is VKBSJECJJCNHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4OS/c1-13-14(2)21-19(22-15(13)3)26-12-18(25)24-9-7-23(8-10-24)17-6-4-5-16(20)11-17/h4-6,11H,7-10,12H2,1-3H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 390.94 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 8809778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).