(2S,5R)-3,6-dimethoxy-2-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-5-propan-2-yl-2,5-dihydropyrazine

C21H32N2O3S — CID 57113716

IUPAC(2S,5R)-3,6-dimethoxy-2-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-5-propan-2-yl-2,5-dihydropyrazine
SMILESCOC1=N[C@H](C(C)C)C(OC)=N[C@H]1CCCCSCc1ccc(OC)cc1
InChIInChI=1S/C21H32N2O3S/c1-15(2)19-21(26-5)22-18(20(23-19)25-4)8-6-7-13-27-14-16-9-11-17(24-3)12-10-16/h9-12,15,18-19H,6-8,13-14H2,1-5H3/t18-,19+/m0/s1
InChIKeyYWOISENETZBVJY-RBUKOAKNSA-N
MW392.57 g/mol
LogP4.60
Rot. Bonds9

About (2S,5R)-3,6-dimethoxy-2-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-5-propan-2-yl-2,5-dihydropyrazine

(2S,5R)-3,6-dimethoxy-2-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-5-propan-2-yl-2,5-dihydropyrazine (PubChem CID 57113716) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is (2S,5R)-3,6-dimethoxy-2-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-5-propan-2-yl-2,5-dihydropyrazine.

Molecular Properties

Compound Name(2S,5R)-3,6-dimethoxy-2-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-5-propan-2-yl-2,5-dihydropyrazine
PubChem CID57113716
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name(2S,5R)-3,6-dimethoxy-2-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-5-propan-2-yl-2,5-dihydropyrazine
SMILESCOC1=N[C@H](C(C)C)C(OC)=N[C@H]1CCCCSCc1ccc(OC)cc1
InChIInChI=1S/C21H32N2O3S/c1-15(2)19-21(26-5)22-18(20(23-19)25-4)8-6-7-13-27-14-16-9-11-17(24-3)12-10-16/h9-12,15,18-19H,6-8,13-14H2,1-5H3/t18-,19+/m0/s1
InChIKeyYWOISENETZBVJY-RBUKOAKNSA-N
XLogP4.60
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-azidobutyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
CID 19048649
3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine
CID 58684174
5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole
CID 70150114
(2R,5S)-2-(2-diethoxyphosphorylethyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
CID 59142065
(3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)methyl-(iodomethyl)-dimethylsilane
CID 85234370
1-(3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-4-(4-methoxyphenyl)butan-1-one
CID 59739700
1-fluoro-4-[(4-methoxyphenyl)methylsulfanylmethyl]benzene
CID 59882027
2-[[(2R,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl-dimethylsilyl]ethanol
CID 89467233
5-[(2R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]pentan-1-amine
CID 54446328
N',N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
CID 141146046
(2R,5R)-2-[[1-(chloromethyl)silolan-1-yl]methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
CID 90227671
(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 7009562

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,6-dimethoxy-2-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-5-propan-2-yl-2,5-dihydropyrazine?
The IUPAC name of (2S,5R)-3,6-dimethoxy-2-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-5-propan-2-yl-2,5-dihydropyrazine (CID 57113716) is (2S,5R)-3,6-dimethoxy-2-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-5-propan-2-yl-2,5-dihydropyrazine.
What is the SMILES notation for (2S,5R)-3,6-dimethoxy-2-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-5-propan-2-yl-2,5-dihydropyrazine?
The canonical SMILES for (2S,5R)-3,6-dimethoxy-2-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-5-propan-2-yl-2,5-dihydropyrazine is COC1=N[C@H](C(C)C)C(OC)=N[C@H]1CCCCSCc1ccc(OC)cc1.
What is the InChIKey of (2S,5R)-3,6-dimethoxy-2-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-5-propan-2-yl-2,5-dihydropyrazine?
The InChIKey is YWOISENETZBVJY-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-15(2)19-21(26-5)22-18(20(23-19)25-4)8-6-7-13-27-14-16-9-11-17(24-3)12-10-16/h9-12,15,18-19H,6-8,13-14H2,1-5H3/t18-,19+/m0/s1.
What are the key properties of (2S,5R)-3,6-dimethoxy-2-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-5-propan-2-yl-2,5-dihydropyrazine?
(2S,5R)-3,6-dimethoxy-2-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-5-propan-2-yl-2,5-dihydropyrazine has a molecular weight of 392.57 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3,6-dimethoxy-2-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-5-propan-2-yl-2,5-dihydropyrazine is sourced from PubChem (CID 57113716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).