1-[4-[[3-[(4-butanoylpiperazin-1-yl)methyl]-5-(4-ethyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]butan-1-one

C29H42N4O3S3 — CID 139657781

IUPAC1-[4-[[3-[(4-butanoylpiperazin-1-yl)methyl]-5-(4-ethyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(Cc2cc(-c3ssc(=S)c3CC)cc(CN3CCN(C(=O)CCC)CC3)c2O)CC1
InChIInChI=1S/C29H42N4O3S3/c1-4-7-25(34)32-13-9-30(10-14-32)19-22-17-21(28-24(6-3)29(37)39-38-28)18-23(27(22)36)20-31-11-15-33(16-12-31)26(35)8-5-2/h17-18,36H,4-16,19-20H2,1-3H3
InChIKeyKQPIZOWCYCMYNO-UHFFFAOYSA-N
MW590.88 g/mol
LogP5.36
Rot. Bonds10

About 1-[4-[[3-[(4-butanoylpiperazin-1-yl)methyl]-5-(4-ethyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]butan-1-one

1-[4-[[3-[(4-butanoylpiperazin-1-yl)methyl]-5-(4-ethyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]butan-1-one (PubChem CID 139657781) has the molecular formula C29H42N4O3S3 and a molecular weight of 590.88 g/mol. Its IUPAC name is 1-[4-[[3-[(4-butanoylpiperazin-1-yl)methyl]-5-(4-ethyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[[3-[(4-butanoylpiperazin-1-yl)methyl]-5-(4-ethyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]butan-1-one
PubChem CID139657781
Molecular FormulaC29H42N4O3S3
Molecular Weight590.88 g/mol
Exact Mass590.24
IUPAC Name1-[4-[[3-[(4-butanoylpiperazin-1-yl)methyl]-5-(4-ethyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(Cc2cc(-c3ssc(=S)c3CC)cc(CN3CCN(C(=O)CCC)CC3)c2O)CC1
InChIInChI=1S/C29H42N4O3S3/c1-4-7-25(34)32-13-9-30(10-14-32)19-22-17-21(28-24(6-3)29(37)39-38-28)18-23(27(22)36)20-31-11-15-33(16-12-31)26(35)8-5-2/h17-18,36H,4-16,19-20H2,1-3H3
InChIKeyKQPIZOWCYCMYNO-UHFFFAOYSA-N
XLogP5.36
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.88
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139657982
1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one
CID 139657936
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
CID 139657900
4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657983
5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
CID 139658287
5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione
CID 139657804
4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139657778
5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione
CID 139657994
1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-one
CID 48558797
1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one
CID 139658318
4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione
CID 139658081
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione
CID 139657924

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[(4-butanoylpiperazin-1-yl)methyl]-5-(4-ethyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[[3-[(4-butanoylpiperazin-1-yl)methyl]-5-(4-ethyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]butan-1-one (CID 139657781) is 1-[4-[[3-[(4-butanoylpiperazin-1-yl)methyl]-5-(4-ethyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[[3-[(4-butanoylpiperazin-1-yl)methyl]-5-(4-ethyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[[3-[(4-butanoylpiperazin-1-yl)methyl]-5-(4-ethyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(Cc2cc(-c3ssc(=S)c3CC)cc(CN3CCN(C(=O)CCC)CC3)c2O)CC1.
What is the InChIKey of 1-[4-[[3-[(4-butanoylpiperazin-1-yl)methyl]-5-(4-ethyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]butan-1-one?
The InChIKey is KQPIZOWCYCMYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O3S3/c1-4-7-25(34)32-13-9-30(10-14-32)19-22-17-21(28-24(6-3)29(37)39-38-28)18-23(27(22)36)20-31-11-15-33(16-12-31)26(35)8-5-2/h17-18,36H,4-16,19-20H2,1-3H3.
What are the key properties of 1-[4-[[3-[(4-butanoylpiperazin-1-yl)methyl]-5-(4-ethyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]butan-1-one?
1-[4-[[3-[(4-butanoylpiperazin-1-yl)methyl]-5-(4-ethyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]butan-1-one has a molecular weight of 590.88 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[(4-butanoylpiperazin-1-yl)methyl]-5-(4-ethyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 139657781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).