(3R,6S)-6-(cyclohexylmethyl)-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione

C20H28N2O3S — CID 10045091

IUPAC(3R,6S)-6-(cyclohexylmethyl)-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
SMILESCOc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2CC2CCCCC2)cc1
InChIInChI=1S/C20H28N2O3S/c1-25-16-9-7-15(8-10-16)12-22-18(11-14-5-3-2-4-6-14)19(23)21-17(13-26)20(22)24/h7-10,14,17-18,26H,2-6,11-13H2,1H3,(H,21,23)/t17-,18-/m0/s1
InChIKeyQAKAOVFKLDKHAW-ROUUACIJSA-N
MW376.52 g/mol
LogP2.79
Rot. Bonds6

About (3R,6S)-6-(cyclohexylmethyl)-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione

(3R,6S)-6-(cyclohexylmethyl)-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione (PubChem CID 10045091) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is (3R,6S)-6-(cyclohexylmethyl)-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-6-(cyclohexylmethyl)-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
PubChem CID10045091
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name(3R,6S)-6-(cyclohexylmethyl)-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
SMILESCOc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2CC2CCCCC2)cc1
InChIInChI=1S/C20H28N2O3S/c1-25-16-9-7-15(8-10-16)12-22-18(11-14-5-3-2-4-6-14)19(23)21-17(13-26)20(22)24/h7-10,14,17-18,26H,2-6,11-13H2,1H3,(H,21,23)/t17-,18-/m0/s1
InChIKeyQAKAOVFKLDKHAW-ROUUACIJSA-N
XLogP2.79
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
CID 10809178
6-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 64872498
(3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 10664533
2-(cycloheptylmethyl)-5-[(4-methoxyphenyl)methyl]-7-methyl-6-methylidene-3-[(4-methylphenyl)methyl]-2,7-dihydro-1H-benzimidazol-4-one;ethane
CID 143231943
1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenylpiperazine-2,5-dione
CID 134833560
N-cyclohexyl-2-[(4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 124863994
(6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122589529
(3S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 139805560
3-benzyl-4-[(4-methoxyphenyl)methyl]-1-methylpiperazine-2,5-dione
CID 171320911
(2S,5R,6Z)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-5,8-dihydro-2H-1,4-diazocin-3-one
CID 25011474
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
1-(cyclohexylmethyl)-9-[(4-methoxyphenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 131681505

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-(cyclohexylmethyl)-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione?
The IUPAC name of (3R,6S)-6-(cyclohexylmethyl)-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione (CID 10045091) is (3R,6S)-6-(cyclohexylmethyl)-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6S)-6-(cyclohexylmethyl)-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6S)-6-(cyclohexylmethyl)-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione is COc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2CC2CCCCC2)cc1.
What is the InChIKey of (3R,6S)-6-(cyclohexylmethyl)-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione?
The InChIKey is QAKAOVFKLDKHAW-ROUUACIJSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-25-16-9-7-15(8-10-16)12-22-18(11-14-5-3-2-4-6-14)19(23)21-17(13-26)20(22)24/h7-10,14,17-18,26H,2-6,11-13H2,1H3,(H,21,23)/t17-,18-/m0/s1.
What are the key properties of (3R,6S)-6-(cyclohexylmethyl)-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione?
(3R,6S)-6-(cyclohexylmethyl)-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione has a molecular weight of 376.52 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-(cyclohexylmethyl)-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 10045091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).