2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol

C24H26N2O6S — CID 67765395

IUPAC2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol
SMILESCC(CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(C3=NC[C@H](C)O3)[nH]2)c1
InChIInChI=1S/C24H26N2O6S/c1-15-13-25-24(31-15)23-9-8-22(26-23)17-10-19(30-16(2)14-27)12-20(11-17)32-18-4-6-21(7-5-18)33(3,28)29/h4-12,15-16,26-27H,13-14H2,1-3H3/t15-,16?/m0/s1
InChIKeyHHSPEJXMJBLGQT-VYRBHSGPSA-N
MW470.55 g/mol
LogP3.80
Rot. Bonds8

About 2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol

2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol (PubChem CID 67765395) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol.

Molecular Properties

Compound Name2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol
PubChem CID67765395
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol
SMILESCC(CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(C3=NC[C@H](C)O3)[nH]2)c1
InChIInChI=1S/C24H26N2O6S/c1-15-13-25-24(31-15)23-9-8-22(26-23)17-10-19(30-16(2)14-27)12-20(11-17)32-18-4-6-21(7-5-18)33(3,28)29/h4-12,15-16,26-27H,13-14H2,1-3H3/t15-,16?/m0/s1
InChIKeyHHSPEJXMJBLGQT-VYRBHSGPSA-N
XLogP3.80
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol?
The IUPAC name of 2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol (CID 67765395) is 2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol.
What is the SMILES notation for 2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol?
The canonical SMILES for 2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol is CC(CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(C3=NC[C@H](C)O3)[nH]2)c1.
What is the InChIKey of 2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol?
The InChIKey is HHSPEJXMJBLGQT-VYRBHSGPSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-15-13-25-24(31-15)23-9-8-22(26-23)17-10-19(30-16(2)14-27)12-20(11-17)32-18-4-6-21(7-5-18)33(3,28)29/h4-12,15-16,26-27H,13-14H2,1-3H3/t15-,16?/m0/s1.
What are the key properties of 2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol?
2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol has a molecular weight of 470.55 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol is sourced from PubChem (CID 67765395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).