(2S)-2-[[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile

C15H22N6O — CID 98775213

IUPAC(2S)-2-[[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile
SMILESCc1nc(CN(C)[C@H]2CCN(C[C@@H](C#N)CCC#N)C2)no1
InChIInChI=1S/C15H22N6O/c1-12-18-15(19-22-12)11-20(2)14-5-7-21(10-14)9-13(8-17)4-3-6-16/h13-14H,3-5,7,9-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyGVOKZNKGZQWHCX-KGLIPLIRSA-N
MW302.38 g/mol
LogP1.33
Rot. Bonds7

About (2S)-2-[[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile

(2S)-2-[[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile (PubChem CID 98775213) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile
PubChem CID98775213
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name(2S)-2-[[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile
SMILESCc1nc(CN(C)[C@H]2CCN(C[C@@H](C#N)CCC#N)C2)no1
InChIInChI=1S/C15H22N6O/c1-12-18-15(19-22-12)11-20(2)14-5-7-21(10-14)9-13(8-17)4-3-6-16/h13-14H,3-5,7,9-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyGVOKZNKGZQWHCX-KGLIPLIRSA-N
XLogP1.33
TPSA92.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[(3R)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile
CID 97008172
(2R)-2-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile
CID 97074799
2-[[3-[methyl-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile
CID 71871797
(3R)-1-(2-cyclopentylethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-amine
CID 96512086
(3S)-1-(2-cyclopentylethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-amine
CID 96512087
1-[(2S)-2-hydroxy-3-[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]propyl]pyrrolidin-2-one
CID 96513859
(2S)-2-[[(3R)-3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile
CID 100858845
(1S)-1-(4-fluorophenyl)-2-[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]ethanol
CID 100858302
(2R)-1-[(3R)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 100837588
4-methyl-1-[[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]cyclohexan-1-ol
CID 96513865
(3S)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(3-phenoxypropyl)pyrrolidin-3-amine
CID 96512063
(3S)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-3-amine
CID 97318181

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile?
The IUPAC name of (2S)-2-[[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile (CID 98775213) is (2S)-2-[[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile.
What is the SMILES notation for (2S)-2-[[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile?
The canonical SMILES for (2S)-2-[[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile is Cc1nc(CN(C)[C@H]2CCN(C[C@@H](C#N)CCC#N)C2)no1.
What is the InChIKey of (2S)-2-[[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile?
The InChIKey is GVOKZNKGZQWHCX-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H22N6O/c1-12-18-15(19-22-12)11-20(2)14-5-7-21(10-14)9-13(8-17)4-3-6-16/h13-14H,3-5,7,9-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (2S)-2-[[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile?
(2S)-2-[[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile has a molecular weight of 302.38 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]methyl]pentanedinitrile is sourced from PubChem (CID 98775213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).