3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole

C13H21N3O2S2 — CID 103467098

IUPAC3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCCC1SCCSC1c1noc([C@H]2C[C@H](OC)CN2)n1
InChIInChI=1S/C13H21N3O2S2/c1-3-10-11(20-5-4-19-10)12-15-13(18-16-12)9-6-8(17-2)7-14-9/h8-11,14H,3-7H2,1-2H3/t8-,9+,10?,11?/m0/s1
InChIKeySQXUDJGEKXQUEW-IZUQBHJASA-N
MW315.46 g/mol
LogP2.42
Rot. Bonds4

About 3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole

3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 103467098) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID103467098
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCCC1SCCSC1c1noc([C@H]2C[C@H](OC)CN2)n1
InChIInChI=1S/C13H21N3O2S2/c1-3-10-11(20-5-4-19-10)12-15-13(18-16-12)9-6-8(17-2)7-14-9/h8-11,14H,3-7H2,1-2H3/t8-,9+,10?,11?/m0/s1
InChIKeySQXUDJGEKXQUEW-IZUQBHJASA-N
XLogP2.42
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 103467097
3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743595
5-(4-methoxypyrrolidin-2-yl)-3-(4-propylcyclohexyl)-1,2,4-oxadiazole
CID 65424805
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(4-methylcyclohexyl)-1,2,4-oxadiazole
CID 103467010
5-(4-methoxypyrrolidin-2-yl)-3-(3-methylcyclopentyl)-1,2,4-oxadiazole
CID 65401220
5-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole;hydrochloride
CID 86775507
4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 115385201
3-(4-ethylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104971418
5-(4-methoxypyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 82008218
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115389024
ethyl 5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 112631467
5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 65130222

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole (CID 103467098) is 3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole is CCC1SCCSC1c1noc([C@H]2C[C@H](OC)CN2)n1.
What is the InChIKey of 3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is SQXUDJGEKXQUEW-IZUQBHJASA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-3-10-11(20-5-4-19-10)12-15-13(18-16-12)9-6-8(17-2)7-14-9/h8-11,14H,3-7H2,1-2H3/t8-,9+,10?,11?/m0/s1.
What are the key properties of 3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 315.46 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 103467098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).