2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole

C16H20N4O2 — CID 51137313

IUPAC2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESc1cc(-c2nnc([C@H]3CCN(C4CCOCC4)C3)o2)ccn1
InChIInChI=1S/C16H20N4O2/c1-6-17-7-2-12(1)15-18-19-16(22-15)13-3-8-20(11-13)14-4-9-21-10-5-14/h1-2,6-7,13-14H,3-5,8-11H2/t13-/m0/s1
InChIKeyYQTVRHQUCFBPGX-ZDUSSCGKSA-N
MW300.36 g/mol
LogP2.10
Rot. Bonds3

About 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole

2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole (PubChem CID 51137313) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
PubChem CID51137313
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESc1cc(-c2nnc([C@H]3CCN(C4CCOCC4)C3)o2)ccn1
InChIInChI=1S/C16H20N4O2/c1-6-17-7-2-12(1)15-18-19-16(22-15)13-3-8-20(11-13)14-4-9-21-10-5-14/h1-2,6-7,13-14H,3-5,8-11H2/t13-/m0/s1
InChIKeyYQTVRHQUCFBPGX-ZDUSSCGKSA-N
XLogP2.10
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole (CID 51137313) is 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole is c1cc(-c2nnc([C@H]3CCN(C4CCOCC4)C3)o2)ccn1.
What is the InChIKey of 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The InChIKey is YQTVRHQUCFBPGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-6-17-7-2-12(1)15-18-19-16(22-15)13-3-8-20(11-13)14-4-9-21-10-5-14/h1-2,6-7,13-14H,3-5,8-11H2/t13-/m0/s1.
What are the key properties of 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole?
2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole has a molecular weight of 300.36 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 51137313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).