4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one

C27H42N2O4S — CID 70948757

IUPAC4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one
SMILESCCCCCCCCC1(C)SC(=O)C=C1OCC(=O)N1CCN(CC2C=CC(OC)=CC2)CC1
InChIInChI=1S/C27H42N2O4S/c1-4-5-6-7-8-9-14-27(2)24(19-26(31)34-27)33-21-25(30)29-17-15-28(16-18-29)20-22-10-12-23(32-3)13-11-22/h10,12-13,19,22H,4-9,11,14-18,20-21H2,1-3H3
InChIKeyFKCNXEODAMQRNR-UHFFFAOYSA-N
MW490.71 g/mol
LogP4.92
Rot. Bonds13

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

4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one (PubChem CID 70948757) has the molecular formula C27H42N2O4S and a molecular weight of 490.71 g/mol. Its IUPAC name is 4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one.

Molecular Properties

Compound Name4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one
PubChem CID70948757
Molecular FormulaC27H42N2O4S
Molecular Weight490.71 g/mol
Exact Mass490.29
IUPAC Name4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one
SMILESCCCCCCCCC1(C)SC(=O)C=C1OCC(=O)N1CCN(CC2C=CC(OC)=CC2)CC1
InChIInChI=1S/C27H42N2O4S/c1-4-5-6-7-8-9-14-27(2)24(19-26(31)34-27)33-21-25(30)29-17-15-28(16-18-29)20-22-10-12-23(32-3)13-11-22/h10,12-13,19,22H,4-9,11,14-18,20-21H2,1-3H3
InChIKeyFKCNXEODAMQRNR-UHFFFAOYSA-N
XLogP4.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.71
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one
CID 90364649
(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one
CID 135449011
2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one
CID 143906707
5-hexyl-5-hydroxy-4-methoxyfuran-2-one
CID 11435840
[1-ethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)cyclohexa-2,5-dien-1-yl] 2,2,2-trifluoroacetate
CID 11279894
1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone
CID 4733260
4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112894
1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2881442
2-(4-methoxyphenyl)-1-(4-pentylpiperazin-1-yl)ethanone
CID 113075099
1-(4-ethylpiperazin-1-yl)-2-(6-methylpyrimidin-4-yl)oxyethanone
CID 110849961
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 95345574

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one?
The IUPAC name of 4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one (CID 70948757) is 4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one.
What is the SMILES notation for 4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one?
The canonical SMILES for 4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one is CCCCCCCCC1(C)SC(=O)C=C1OCC(=O)N1CCN(CC2C=CC(OC)=CC2)CC1.
What is the InChIKey of 4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one?
The InChIKey is FKCNXEODAMQRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O4S/c1-4-5-6-7-8-9-14-27(2)24(19-26(31)34-27)33-21-25(30)29-17-15-28(16-18-29)20-22-10-12-23(32-3)13-11-22/h10,12-13,19,22H,4-9,11,14-18,20-21H2,1-3H3.
What are the key properties of 4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one?
4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one has a molecular weight of 490.71 g/mol, XLogP of 4.92, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one is sourced from PubChem (CID 70948757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).