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

C12H19N3O2S2 — CID 103467097

IUPAC5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
SMILESCO[C@@H]1CN[C@@H](c2nc(C3SCCSC3C)no2)C1
InChIInChI=1S/C12H19N3O2S2/c1-7-10(19-4-3-18-7)11-14-12(17-15-11)9-5-8(16-2)6-13-9/h7-10,13H,3-6H2,1-2H3/t7?,8-,9+,10?/m0/s1
InChIKeyRAJGNFDTZLBTMQ-APTHBXDWSA-N
MW301.44 g/mol
LogP2.03
Rot. Bonds3

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

5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole (PubChem CID 103467097) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
PubChem CID103467097
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
SMILESCO[C@@H]1CN[C@@H](c2nc(C3SCCSC3C)no2)C1
InChIInChI=1S/C12H19N3O2S2/c1-7-10(19-4-3-18-7)11-14-12(17-15-11)9-5-8(16-2)6-13-9/h7-10,13H,3-6H2,1-2H3/t7?,8-,9+,10?/m0/s1
InChIKeyRAJGNFDTZLBTMQ-APTHBXDWSA-N
XLogP2.03
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103467098
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
5-(4-methoxypyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 82008218
5-(4-methoxypyrrolidin-2-yl)-3-(4-propylcyclohexyl)-1,2,4-oxadiazole
CID 65424805
5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112631759
3-(1,4-dimethyl-1,4-diazepan-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103467104
cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 114173548
5-(2,3-dihydro-1H-indol-2-yl)-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 115384981
5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 104899275
5-(4-methoxypyrrolidin-2-yl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 65134664

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole (CID 103467097) is 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole is CO[C@@H]1CN[C@@H](c2nc(C3SCCSC3C)no2)C1.
What is the InChIKey of 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole?
The InChIKey is RAJGNFDTZLBTMQ-APTHBXDWSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-7-10(19-4-3-18-7)11-14-12(17-15-11)9-5-8(16-2)6-13-9/h7-10,13H,3-6H2,1-2H3/t7?,8-,9+,10?/m0/s1.
What are the key properties of 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole?
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole has a molecular weight of 301.44 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 103467097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).