(1S)-2-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-(4-methoxyphenyl)ethanol

C20H21N3O2S — CID 99816123

IUPAC(1S)-2-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-(4-methoxyphenyl)ethanol
SMILESCOc1ccc([C@H](O)CNc2cncc(SCc3ccccc3)n2)cc1
InChIInChI=1S/C20H21N3O2S/c1-25-17-9-7-16(8-10-17)18(24)11-22-19-12-21-13-20(23-19)26-14-15-5-3-2-4-6-15/h2-10,12-13,18,24H,11,14H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyGTXHODMUIWIYGK-GOSISDBHSA-N
MW367.47 g/mol
LogP3.92
Rot. Bonds8

About (1S)-2-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-(4-methoxyphenyl)ethanol

(1S)-2-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-(4-methoxyphenyl)ethanol (PubChem CID 99816123) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (1S)-2-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-(4-methoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-(4-methoxyphenyl)ethanol
PubChem CID99816123
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(1S)-2-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-(4-methoxyphenyl)ethanol
SMILESCOc1ccc([C@H](O)CNc2cncc(SCc3ccccc3)n2)cc1
InChIInChI=1S/C20H21N3O2S/c1-25-17-9-7-16(8-10-17)18(24)11-22-19-12-21-13-20(23-19)26-14-15-5-3-2-4-6-15/h2-10,12-13,18,24H,11,14H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyGTXHODMUIWIYGK-GOSISDBHSA-N
XLogP3.92
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(6-benzylsulfanylpyrazin-2-yl)amino]-3,3-dimethylbutan-2-ol
CID 133389684
(1R)-1-(4-methoxyphenyl)-2-(quinoxalin-2-ylamino)ethanol
CID 51943049
2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol
CID 133389846
2-[(6-methylpyrazin-2-yl)amino]-1-(4-phenylphenyl)ethanol
CID 133477153
1-(3-methoxyphenyl)-2-[(6-methylpyrazin-2-yl)amino]ethanol
CID 133470904
3-[(6-benzylsulfanylpyrazin-2-yl)amino]-2-methylbutan-1-ol
CID 133389778
1-(4-methoxyphenyl)-2-(2-methylsulfanylanilino)ethanol
CID 107644674
2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]pyrazine
CID 164876763
2-(4-ethylanilino)-1-(4-methoxyphenyl)ethanol
CID 60901649
1-(4-methoxyphenyl)-2-[(1-methylpyrazol-3-yl)amino]ethanol
CID 79778765
(1R)-3-(benzylamino)-1-(4-methoxyphenyl)propan-1-ol
CID 94281330
6-benzylsulfanyl-N-[(4-methylsulfanyloxan-4-yl)methyl]pyrazin-2-amine
CID 133389828

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-(4-methoxyphenyl)ethanol?
The IUPAC name of (1S)-2-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-(4-methoxyphenyl)ethanol (CID 99816123) is (1S)-2-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-(4-methoxyphenyl)ethanol.
What is the SMILES notation for (1S)-2-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-(4-methoxyphenyl)ethanol?
The canonical SMILES for (1S)-2-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-(4-methoxyphenyl)ethanol is COc1ccc([C@H](O)CNc2cncc(SCc3ccccc3)n2)cc1.
What is the InChIKey of (1S)-2-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-(4-methoxyphenyl)ethanol?
The InChIKey is GTXHODMUIWIYGK-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-25-17-9-7-16(8-10-17)18(24)11-22-19-12-21-13-20(23-19)26-14-15-5-3-2-4-6-15/h2-10,12-13,18,24H,11,14H2,1H3,(H,22,23)/t18-/m1/s1.
What are the key properties of (1S)-2-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-(4-methoxyphenyl)ethanol?
(1S)-2-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-(4-methoxyphenyl)ethanol has a molecular weight of 367.47 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-(4-methoxyphenyl)ethanol is sourced from PubChem (CID 99816123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).