4-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

C16H21N5O3 — CID 167780543

IUPAC4-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CC(c2nc(-c3ccnc(N(C)C)c3)no2)CC1=O
InChIInChI=1S/C16H21N5O3/c1-20(2)13-8-11(4-5-17-13)15-18-16(24-19-15)12-9-14(22)21(10-12)6-7-23-3/h4-5,8,12H,6-7,9-10H2,1-3H3
InChIKeyLKPWEAUJGKAJSW-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.16
Rot. Bonds6

About 4-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

4-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 167780543) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID167780543
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name4-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CC(c2nc(-c3ccnc(N(C)C)c3)no2)CC1=O
InChIInChI=1S/C16H21N5O3/c1-20(2)13-8-11(4-5-17-13)15-18-16(24-19-15)12-9-14(22)21(10-12)6-7-23-3/h4-5,8,12H,6-7,9-10H2,1-3H3
InChIKeyLKPWEAUJGKAJSW-UHFFFAOYSA-N
XLogP1.16
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of 4-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 167780543) is 4-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CC(c2nc(-c3ccnc(N(C)C)c3)no2)CC1=O.
What is the InChIKey of 4-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is LKPWEAUJGKAJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-20(2)13-8-11(4-5-17-13)15-18-16(24-19-15)12-9-14(22)21(10-12)6-7-23-3/h4-5,8,12H,6-7,9-10H2,1-3H3.
What are the key properties of 4-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
4-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 331.38 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 167780543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).