1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone

C22H22N4O3S — CID 2192024

IUPAC1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C22H22N4O3S/c1-15-19(16(2)27)20(23-22(30)26(15)17-7-4-3-5-8-17)24-10-12-25(13-11-24)21(28)18-9-6-14-29-18/h3-9,14H,10-13H2,1-2H3
InChIKeyLFTVSICQTDGSNS-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.67
Rot. Bonds4

About 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone

1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 2192024) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID2192024
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C22H22N4O3S/c1-15-19(16(2)27)20(23-22(30)26(15)17-7-4-3-5-8-17)24-10-12-25(13-11-24)21(28)18-9-6-14-29-18/h3-9,14H,10-13H2,1-2H3
InChIKeyLFTVSICQTDGSNS-UHFFFAOYSA-N
XLogP3.67
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

furan-2-yl-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 171130326
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 3433092
6-[4-(furan-2-carbonyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081825
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2357611
furan-2-yl-[4-(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 18511368
furan-2-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 759046
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 47129924
[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 110801875
[4-[5,6-dimethyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42802463
furan-2-yl-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]methanone
CID 110603036
1-[5-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 975790
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 134000256

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 2192024) is 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone is CC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)nc(=S)n(-c2ccccc2)c1C.
What is the InChIKey of 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is LFTVSICQTDGSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-15-19(16(2)27)20(23-22(30)26(15)17-7-4-3-5-8-17)24-10-12-25(13-11-24)21(28)18-9-6-14-29-18/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 422.51 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 2192024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).