1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)ethanone

C14H16N4O3 — CID 178032678

IUPAC1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)ethanone
SMILESO=C(Cc1noc(-c2ccncc2)n1)N1CCC[C@H]1CO
InChIInChI=1S/C14H16N4O3/c19-9-11-2-1-7-18(11)13(20)8-12-16-14(21-17-12)10-3-5-15-6-4-10/h3-6,11,19H,1-2,7-9H2/t11-/m0/s1
InChIKeyKYEWMMNQJZYKIR-NSHDSACASA-N
MW288.31 g/mol
LogP0.66
Rot. Bonds4

About 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)ethanone

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)ethanone (PubChem CID 178032678) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)ethanone
PubChem CID178032678
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)ethanone
SMILESO=C(Cc1noc(-c2ccncc2)n1)N1CCC[C@H]1CO
InChIInChI=1S/C14H16N4O3/c19-9-11-2-1-7-18(11)13(20)8-12-16-14(21-17-12)10-3-5-15-6-4-10/h3-6,11,19H,1-2,7-9H2/t11-/m0/s1
InChIKeyKYEWMMNQJZYKIR-NSHDSACASA-N
XLogP0.66
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 79030516
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 74581521
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 79030214
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 39086648
2-(1,2-benzoxazol-3-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61410913
[(2S)-1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]methanol
CID 79028528
cyclopentyl-[(3R)-3-[(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 164634616
1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone
CID 110607807
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 66262063
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 119467189
furan-3-yl-[3-[(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 91905843

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)ethanone?
The IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)ethanone (CID 178032678) is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)ethanone is O=C(Cc1noc(-c2ccncc2)n1)N1CCC[C@H]1CO.
What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)ethanone?
The InChIKey is KYEWMMNQJZYKIR-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N4O3/c19-9-11-2-1-7-18(11)13(20)8-12-16-14(21-17-12)10-3-5-15-6-4-10/h3-6,11,19H,1-2,7-9H2/t11-/m0/s1.
What are the key properties of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)ethanone?
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)ethanone has a molecular weight of 288.31 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)ethanone is sourced from PubChem (CID 178032678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).