(6S)-1-[(4-methoxyphenyl)methyl]-6-(2-methylsulfanylethyl)piperazine-2,5-dione

C15H20N2O3S — CID 53305427

IUPAC(6S)-1-[(4-methoxyphenyl)methyl]-6-(2-methylsulfanylethyl)piperazine-2,5-dione
SMILESCOc1ccc(CN2C(=O)CNC(=O)[C@@H]2CCSC)cc1
InChIInChI=1S/C15H20N2O3S/c1-20-12-5-3-11(4-6-12)10-17-13(7-8-21-2)15(19)16-9-14(17)18/h3-6,13H,7-10H2,1-2H3,(H,16,19)/t13-/m0/s1
InChIKeyMCCIGBHESZXHAA-ZDUSSCGKSA-N
MW308.40 g/mol
LogP1.28
Rot. Bonds6

About (6S)-1-[(4-methoxyphenyl)methyl]-6-(2-methylsulfanylethyl)piperazine-2,5-dione

(6S)-1-[(4-methoxyphenyl)methyl]-6-(2-methylsulfanylethyl)piperazine-2,5-dione (PubChem CID 53305427) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (6S)-1-[(4-methoxyphenyl)methyl]-6-(2-methylsulfanylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(6S)-1-[(4-methoxyphenyl)methyl]-6-(2-methylsulfanylethyl)piperazine-2,5-dione
PubChem CID53305427
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(6S)-1-[(4-methoxyphenyl)methyl]-6-(2-methylsulfanylethyl)piperazine-2,5-dione
SMILESCOc1ccc(CN2C(=O)CNC(=O)[C@@H]2CCSC)cc1
InChIInChI=1S/C15H20N2O3S/c1-20-12-5-3-11(4-6-12)10-17-13(7-8-21-2)15(19)16-9-14(17)18/h3-6,13H,7-10H2,1-2H3,(H,16,19)/t13-/m0/s1
InChIKeyMCCIGBHESZXHAA-ZDUSSCGKSA-N
XLogP1.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methoxyphenyl)-5-methyl-2,5-dihydro-1,3-thiazol-4-ol
CID 2839874
1-[4-[(4-Methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742519
2-ethyl-N-(4-methoxybenzyl)butanamide
CID 882141
2-(S)-Amino-4-(4-methoxy-benzylamino)-1-piperidin-1-yl-butan-1-one
CID 11255193
(2S)-2-amino-4-[(4-phenylmethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one
CID 11372458
N-(4-methoxybenzyl)-N'-(2,2,6,6-tetramethyl-4-piperidinyl)ethanediamide
CID 2215150
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 4843293
2-[(3-fluorophenyl)methyl-methylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 4883663
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide
CID 7999895
N-[1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 16288833
N-(4-methoxybenzyl)-2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio]acetamide
CID 135416764
N-(4-methoxybenzyl)piperidine-4-carboxamide
CID 883876

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(4-methoxyphenyl)methyl]-6-(2-methylsulfanylethyl)piperazine-2,5-dione?
The IUPAC name of (6S)-1-[(4-methoxyphenyl)methyl]-6-(2-methylsulfanylethyl)piperazine-2,5-dione (CID 53305427) is (6S)-1-[(4-methoxyphenyl)methyl]-6-(2-methylsulfanylethyl)piperazine-2,5-dione.
What is the SMILES notation for (6S)-1-[(4-methoxyphenyl)methyl]-6-(2-methylsulfanylethyl)piperazine-2,5-dione?
The canonical SMILES for (6S)-1-[(4-methoxyphenyl)methyl]-6-(2-methylsulfanylethyl)piperazine-2,5-dione is COc1ccc(CN2C(=O)CNC(=O)[C@@H]2CCSC)cc1.
What is the InChIKey of (6S)-1-[(4-methoxyphenyl)methyl]-6-(2-methylsulfanylethyl)piperazine-2,5-dione?
The InChIKey is MCCIGBHESZXHAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-20-12-5-3-11(4-6-12)10-17-13(7-8-21-2)15(19)16-9-14(17)18/h3-6,13H,7-10H2,1-2H3,(H,16,19)/t13-/m0/s1.
What are the key properties of (6S)-1-[(4-methoxyphenyl)methyl]-6-(2-methylsulfanylethyl)piperazine-2,5-dione?
(6S)-1-[(4-methoxyphenyl)methyl]-6-(2-methylsulfanylethyl)piperazine-2,5-dione has a molecular weight of 308.40 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(4-methoxyphenyl)methyl]-6-(2-methylsulfanylethyl)piperazine-2,5-dione is sourced from PubChem (CID 53305427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).