(1S)-1-[(4S)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol

C24H28N4O7S — CID 51042424

IUPAC(1S)-1-[(4S)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol
SMILESCOC[C@H](C)Oc1cc(Oc2cnc(S(C)(=O)=O)cn2)cc(-c2ccc(C3=N[C@H]([C@H](C)O)CO3)[nH]2)c1
InChIInChI=1S/C24H28N4O7S/c1-14(12-32-3)34-17-7-16(19-5-6-20(27-19)24-28-21(13-33-24)15(2)29)8-18(9-17)35-22-10-26-23(11-25-22)36(4,30)31/h5-11,14-15,21,27,29H,12-13H2,1-4H3/t14-,15-,21-/m0/s1
InChIKeyZEELIUGGWBHBQD-GXZWQRSESA-N
MW516.58 g/mol
LogP2.61
Rot. Bonds10

About (1S)-1-[(4S)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol

(1S)-1-[(4S)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol (PubChem CID 51042424) has the molecular formula C24H28N4O7S and a molecular weight of 516.58 g/mol. Its IUPAC name is (1S)-1-[(4S)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(4S)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol
PubChem CID51042424
Molecular FormulaC24H28N4O7S
Molecular Weight516.58 g/mol
Exact Mass516.17
IUPAC Name(1S)-1-[(4S)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol
SMILESCOC[C@H](C)Oc1cc(Oc2cnc(S(C)(=O)=O)cn2)cc(-c2ccc(C3=N[C@H]([C@H](C)O)CO3)[nH]2)c1
InChIInChI=1S/C24H28N4O7S/c1-14(12-32-3)34-17-7-16(19-5-6-20(27-19)24-28-21(13-33-24)15(2)29)8-18(9-17)35-22-10-26-23(11-25-22)36(4,30)31/h5-11,14-15,21,27,29H,12-13H2,1-4H3/t14-,15-,21-/m0/s1
InChIKeyZEELIUGGWBHBQD-GXZWQRSESA-N
XLogP2.61
TPSA145.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S)-1-[(4S)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol?
The IUPAC name of (1S)-1-[(4S)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol (CID 51042424) is (1S)-1-[(4S)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol.
What is the SMILES notation for (1S)-1-[(4S)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol?
The canonical SMILES for (1S)-1-[(4S)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol is COC[C@H](C)Oc1cc(Oc2cnc(S(C)(=O)=O)cn2)cc(-c2ccc(C3=N[C@H]([C@H](C)O)CO3)[nH]2)c1.
What is the InChIKey of (1S)-1-[(4S)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol?
The InChIKey is ZEELIUGGWBHBQD-GXZWQRSESA-N. The full InChI is InChI=1S/C24H28N4O7S/c1-14(12-32-3)34-17-7-16(19-5-6-20(27-19)24-28-21(13-33-24)15(2)29)8-18(9-17)35-22-10-26-23(11-25-22)36(4,30)31/h5-11,14-15,21,27,29H,12-13H2,1-4H3/t14-,15-,21-/m0/s1.
What are the key properties of (1S)-1-[(4S)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol?
(1S)-1-[(4S)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol has a molecular weight of 516.58 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol is sourced from PubChem (CID 51042424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).