5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one

C26H38N2O3S — CID 90364649

IUPAC5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one
SMILESCCCCCCCCC1(C)SC(=O)C=C1OCC(=O)N1CCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C26H38N2O3S/c1-4-5-6-7-8-9-14-26(3)23(19-25(30)32-26)31-20-24(29)28-17-15-27(16-18-28)22-12-10-21(2)11-13-22/h10-13,19H,4-9,14-18,20H2,1-3H3
InChIKeyFLCKZSSGAIPUIC-UHFFFAOYSA-N
MW458.67 g/mol
LogP5.33
Rot. Bonds11

About 5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one

5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one (PubChem CID 90364649) has the molecular formula C26H38N2O3S and a molecular weight of 458.67 g/mol. Its IUPAC name is 5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one.

Molecular Properties

Compound Name5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one
PubChem CID90364649
Molecular FormulaC26H38N2O3S
Molecular Weight458.67 g/mol
Exact Mass458.26
IUPAC Name5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one
SMILESCCCCCCCCC1(C)SC(=O)C=C1OCC(=O)N1CCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C26H38N2O3S/c1-4-5-6-7-8-9-14-26(3)23(19-25(30)32-26)31-20-24(29)28-17-15-27(16-18-28)22-12-10-21(2)11-13-22/h10-13,19H,4-9,14-18,20H2,1-3H3
InChIKeyFLCKZSSGAIPUIC-UHFFFAOYSA-N
XLogP5.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one
CID 58521042
4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one
CID 70948757
2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one
CID 143906707
ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 177161968
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 113076572
1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea
CID 3946205
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051
2-(2,4-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 965458
2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 17217386
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
N-butyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 113103875

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one?
The IUPAC name of 5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one (CID 90364649) is 5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one.
What is the SMILES notation for 5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one?
The canonical SMILES for 5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one is CCCCCCCCC1(C)SC(=O)C=C1OCC(=O)N1CCN(c2ccc(C)cc2)CC1.
What is the InChIKey of 5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one?
The InChIKey is FLCKZSSGAIPUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3S/c1-4-5-6-7-8-9-14-26(3)23(19-25(30)32-26)31-20-24(29)28-17-15-27(16-18-28)22-12-10-21(2)11-13-22/h10-13,19H,4-9,14-18,20H2,1-3H3.
What are the key properties of 5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one?
5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one has a molecular weight of 458.67 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one is sourced from PubChem (CID 90364649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).