(2S)-2-[3-[5-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol

C24H27N3O6S — CID 70841813

IUPAC(2S)-2-[3-[5-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol
SMILESCCC1COC(c2ccc(-c3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(O[C@@H](C)CO)c3)[nH]2)=N1
InChIInChI=1S/C24H27N3O6S/c1-4-17-14-31-24(26-17)22-7-6-21(27-22)16-9-19(32-15(2)13-28)11-20(10-16)33-18-5-8-23(25-12-18)34(3,29)30/h5-12,15,17,27-28H,4,13-14H2,1-3H3/t15-,17?/m0/s1
InChIKeyNTDXFVSEJMYNGT-MYJWUSKBSA-N
MW485.56 g/mol
LogP3.59
Rot. Bonds9

About (2S)-2-[3-[5-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol

(2S)-2-[3-[5-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol (PubChem CID 70841813) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is (2S)-2-[3-[5-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[3-[5-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol
PubChem CID70841813
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name(2S)-2-[3-[5-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol
SMILESCCC1COC(c2ccc(-c3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(O[C@@H](C)CO)c3)[nH]2)=N1
InChIInChI=1S/C24H27N3O6S/c1-4-17-14-31-24(26-17)22-7-6-21(27-22)16-9-19(32-15(2)13-28)11-20(10-16)33-18-5-8-23(25-12-18)34(3,29)30/h5-12,15,17,27-28H,4,13-14H2,1-3H3/t15-,17?/m0/s1
InChIKeyNTDXFVSEJMYNGT-MYJWUSKBSA-N
XLogP3.59
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[5-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol?
The IUPAC name of (2S)-2-[3-[5-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol (CID 70841813) is (2S)-2-[3-[5-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol.
What is the SMILES notation for (2S)-2-[3-[5-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol?
The canonical SMILES for (2S)-2-[3-[5-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol is CCC1COC(c2ccc(-c3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(O[C@@H](C)CO)c3)[nH]2)=N1.
What is the InChIKey of (2S)-2-[3-[5-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol?
The InChIKey is NTDXFVSEJMYNGT-MYJWUSKBSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-4-17-14-31-24(26-17)22-7-6-21(27-22)16-9-19(32-15(2)13-28)11-20(10-16)33-18-5-8-23(25-12-18)34(3,29)30/h5-12,15,17,27-28H,4,13-14H2,1-3H3/t15-,17?/m0/s1.
What are the key properties of (2S)-2-[3-[5-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol?
(2S)-2-[3-[5-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol has a molecular weight of 485.56 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[5-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol is sourced from PubChem (CID 70841813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).