(6S)-6-but-3-enyl-4-(4-methoxybenzoyl)-1-[(4-methylsulfanylphenyl)methyl]piperazin-2-one

C24H28N2O3S — CID 145164186

IUPAC(6S)-6-but-3-enyl-4-(4-methoxybenzoyl)-1-[(4-methylsulfanylphenyl)methyl]piperazin-2-one
SMILESC=CCC[C@H]1CN(C(=O)c2ccc(OC)cc2)CC(=O)N1Cc1ccc(SC)cc1
InChIInChI=1S/C24H28N2O3S/c1-4-5-6-20-16-25(24(28)19-9-11-21(29-2)12-10-19)17-23(27)26(20)15-18-7-13-22(30-3)14-8-18/h4,7-14,20H,1,5-6,15-17H2,2-3H3/t20-/m0/s1
InChIKeyRETCUFAGLJFFIA-FQEVSTJZSA-N
MW424.57 g/mol
LogP4.24
Rot. Bonds8

About (6S)-6-but-3-enyl-4-(4-methoxybenzoyl)-1-[(4-methylsulfanylphenyl)methyl]piperazin-2-one

(6S)-6-but-3-enyl-4-(4-methoxybenzoyl)-1-[(4-methylsulfanylphenyl)methyl]piperazin-2-one (PubChem CID 145164186) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is (6S)-6-but-3-enyl-4-(4-methoxybenzoyl)-1-[(4-methylsulfanylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-but-3-enyl-4-(4-methoxybenzoyl)-1-[(4-methylsulfanylphenyl)methyl]piperazin-2-one
PubChem CID145164186
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name(6S)-6-but-3-enyl-4-(4-methoxybenzoyl)-1-[(4-methylsulfanylphenyl)methyl]piperazin-2-one
SMILESC=CCC[C@H]1CN(C(=O)c2ccc(OC)cc2)CC(=O)N1Cc1ccc(SC)cc1
InChIInChI=1S/C24H28N2O3S/c1-4-5-6-20-16-25(24(28)19-9-11-21(29-2)12-10-19)17-23(27)26(20)15-18-7-13-22(30-3)14-8-18/h4,7-14,20H,1,5-6,15-17H2,2-3H3/t20-/m0/s1
InChIKeyRETCUFAGLJFFIA-FQEVSTJZSA-N
XLogP4.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one
CID 122600866
(6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
CID 122600868
(6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
CID 122601030
4-(1-benzofuran-2-carbonyl)-6-ethyl-1-[(4-methoxyphenyl)methyl]piperazin-2-one
CID 10340470
4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 23254565
(6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one
CID 122600546
1-[(4-methoxyphenyl)methyl]-5-prop-2-enylpyrrolidin-2-one
CID 102168019
(6S)-6-benzyl-4-[4-(cyclopropylmethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122600841
2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde
CID 14543427
(6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600765
(6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600462
1-benzyl-4-(4-methoxybenzoyl)piperazin-2-one
CID 145164386

Frequently Asked Questions

What is the IUPAC name of (6S)-6-but-3-enyl-4-(4-methoxybenzoyl)-1-[(4-methylsulfanylphenyl)methyl]piperazin-2-one?
The IUPAC name of (6S)-6-but-3-enyl-4-(4-methoxybenzoyl)-1-[(4-methylsulfanylphenyl)methyl]piperazin-2-one (CID 145164186) is (6S)-6-but-3-enyl-4-(4-methoxybenzoyl)-1-[(4-methylsulfanylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-but-3-enyl-4-(4-methoxybenzoyl)-1-[(4-methylsulfanylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-but-3-enyl-4-(4-methoxybenzoyl)-1-[(4-methylsulfanylphenyl)methyl]piperazin-2-one is C=CCC[C@H]1CN(C(=O)c2ccc(OC)cc2)CC(=O)N1Cc1ccc(SC)cc1.
What is the InChIKey of (6S)-6-but-3-enyl-4-(4-methoxybenzoyl)-1-[(4-methylsulfanylphenyl)methyl]piperazin-2-one?
The InChIKey is RETCUFAGLJFFIA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-4-5-6-20-16-25(24(28)19-9-11-21(29-2)12-10-19)17-23(27)26(20)15-18-7-13-22(30-3)14-8-18/h4,7-14,20H,1,5-6,15-17H2,2-3H3/t20-/m0/s1.
What are the key properties of (6S)-6-but-3-enyl-4-(4-methoxybenzoyl)-1-[(4-methylsulfanylphenyl)methyl]piperazin-2-one?
(6S)-6-but-3-enyl-4-(4-methoxybenzoyl)-1-[(4-methylsulfanylphenyl)methyl]piperazin-2-one has a molecular weight of 424.57 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-but-3-enyl-4-(4-methoxybenzoyl)-1-[(4-methylsulfanylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 145164186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).