(3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

C12H21N5O2 — CID 104912421

IUPAC(3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCN1CCN(C)C(c2noc([C@@H]3C[C@H](O)CN3)n2)C1
InChIInChI=1S/C12H21N5O2/c1-16-3-4-17(2)10(7-16)11-14-12(19-15-11)9-5-8(18)6-13-9/h8-10,13,18H,3-7H2,1-2H3/t8-,9-,10?/m0/s1
InChIKeyBADBPRUPZXCZPH-XMCUXHSSSA-N
MW267.33 g/mol
LogP-0.62
Rot. Bonds2

About (3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

(3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 104912421) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID104912421
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name(3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCN1CCN(C)C(c2noc([C@@H]3C[C@H](O)CN3)n2)C1
InChIInChI=1S/C12H21N5O2/c1-16-3-4-17(2)10(7-16)11-14-12(19-15-11)9-5-8(18)6-13-9/h8-10,13,18H,3-7H2,1-2H3/t8-,9-,10?/m0/s1
InChIKeyBADBPRUPZXCZPH-XMCUXHSSSA-N
XLogP-0.62
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,5R)-5-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912490
(3R,5R)-5-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 103594990
3-(1,4-dimethyl-1,4-diazepan-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103467104
(3S,5S)-5-[3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912482
(3S,5S)-5-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912517
5-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107925124
cis-(1S,3R)-3-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323453
3-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474164
(3S,5R)-5-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106812856
(3S,5R)-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 104971499
(3R,5R)-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912474
(3R,5S)-5-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911324

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 104912421) is (3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is CN1CCN(C)C(c2noc([C@@H]3C[C@H](O)CN3)n2)C1.
What is the InChIKey of (3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is BADBPRUPZXCZPH-XMCUXHSSSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-16-3-4-17(2)10(7-16)11-14-12(19-15-11)9-5-8(18)6-13-9/h8-10,13,18H,3-7H2,1-2H3/t8-,9-,10?/m0/s1.
What are the key properties of (3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 267.33 g/mol, XLogP of -0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 104912421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).