(2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine

C20H22N4O5S — CID 92600457

IUPAC(2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine
SMILESCOc1cccc(-c2noc([C@@H]3CN(S(=O)(=O)CCc4ccncc4)CCO3)n2)c1
InChIInChI=1S/C20H22N4O5S/c1-27-17-4-2-3-16(13-17)19-22-20(29-23-19)18-14-24(10-11-28-18)30(25,26)12-7-15-5-8-21-9-6-15/h2-6,8-9,13,18H,7,10-12,14H2,1H3/t18-/m0/s1
InChIKeyRRSZYRWRQOECCX-SFHVURJKSA-N
MW430.49 g/mol
LogP2.09
Rot. Bonds7

About (2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine

(2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine (PubChem CID 92600457) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is (2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine.

Molecular Properties

Compound Name(2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine
PubChem CID92600457
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Name(2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine
SMILESCOc1cccc(-c2noc([C@@H]3CN(S(=O)(=O)CCc4ccncc4)CCO3)n2)c1
InChIInChI=1S/C20H22N4O5S/c1-27-17-4-2-3-16(13-17)19-22-20(29-23-19)18-14-24(10-11-28-18)30(25,26)12-7-15-5-8-21-9-6-15/h2-6,8-9,13,18H,7,10-12,14H2,1H3/t18-/m0/s1
InChIKeyRRSZYRWRQOECCX-SFHVURJKSA-N
XLogP2.09
TPSA107.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine
CID 110224483
3-(3-methoxyphenyl)-5-(1-propylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 649557
2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine
CID 46956767
4-[(3-methoxyphenyl)methyl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)morpholine
CID 46956717
2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]morpholin-4-yl]ethanone
CID 92600443
2-(1,3-dihydroisoindol-2-yl)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]morpholin-4-yl]ethanone
CID 92600444
2-(2-fluorophenyl)-4-[2-(3-methoxyphenyl)ethylsulfonyl]morpholine
CID 110609355
3-(3-methoxyphenyl)-5-[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95829995
4-[2-(4-methoxyphenyl)ethylsulfonyl]-2-(4-methylphenyl)morpholine
CID 121134912
[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]morpholin-4-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 92604247
3-(3-methoxyphenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 99817783
2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine
CID 81211924

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine?
The IUPAC name of (2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine (CID 92600457) is (2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine.
What is the SMILES notation for (2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine?
The canonical SMILES for (2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine is COc1cccc(-c2noc([C@@H]3CN(S(=O)(=O)CCc4ccncc4)CCO3)n2)c1.
What is the InChIKey of (2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine?
The InChIKey is RRSZYRWRQOECCX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-27-17-4-2-3-16(13-17)19-22-20(29-23-19)18-14-24(10-11-28-18)30(25,26)12-7-15-5-8-21-9-6-15/h2-6,8-9,13,18H,7,10-12,14H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine?
(2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine has a molecular weight of 430.49 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine is sourced from PubChem (CID 92600457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).