(3R)-3-[5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbaldehyde

C13H15N5O2 — CID 99964102

IUPAC(3R)-3-[5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbaldehyde
SMILESCc1ncc(-c2nnc([C@@H]3CCCN(C=O)C3)o2)cn1
InChIInChI=1S/C13H15N5O2/c1-9-14-5-11(6-15-9)13-17-16-12(20-13)10-3-2-4-18(7-10)8-19/h5-6,8,10H,2-4,7H2,1H3/t10-/m1/s1
InChIKeyHZZSWCXEOZJHDN-SNVBAGLBSA-N
MW273.30 g/mol
LogP1.17
Rot. Bonds3

About (3R)-3-[5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbaldehyde

(3R)-3-[5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbaldehyde (PubChem CID 99964102) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is (3R)-3-[5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name(3R)-3-[5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbaldehyde
PubChem CID99964102
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name(3R)-3-[5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbaldehyde
SMILESCc1ncc(-c2nnc([C@@H]3CCCN(C=O)C3)o2)cn1
InChIInChI=1S/C13H15N5O2/c1-9-14-5-11(6-15-9)13-17-16-12(20-13)10-3-2-4-18(7-10)8-19/h5-6,8,10H,2-4,7H2,1H3/t10-/m1/s1
InChIKeyHZZSWCXEOZJHDN-SNVBAGLBSA-N
XLogP1.17
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbaldehyde
CID 132649682
2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole
CID 99963948
2-[(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole
CID 99963961
1-[(3S)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
CID 99963730
cyclohexyl-[(3S)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 92897675
phenyl-[(3S)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 92897703
2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 99963715
cyclopropyl-[(3S)-3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 99964099
(3-chloro-2-methylphenyl)-[(3S)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 71654170
[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 121069334
2-[(3S)-1-ethylsulfonylpiperidin-3-yl]-5-(4-methylpyrimidin-5-yl)-1,3,4-oxadiazole
CID 99963998
2-(4-fluorophenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole
CID 121069600

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbaldehyde?
The IUPAC name of (3R)-3-[5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbaldehyde (CID 99964102) is (3R)-3-[5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbaldehyde.
What is the SMILES notation for (3R)-3-[5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbaldehyde?
The canonical SMILES for (3R)-3-[5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbaldehyde is Cc1ncc(-c2nnc([C@@H]3CCCN(C=O)C3)o2)cn1.
What is the InChIKey of (3R)-3-[5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbaldehyde?
The InChIKey is HZZSWCXEOZJHDN-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-9-14-5-11(6-15-9)13-17-16-12(20-13)10-3-2-4-18(7-10)8-19/h5-6,8,10H,2-4,7H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-3-[5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbaldehyde?
(3R)-3-[5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbaldehyde has a molecular weight of 273.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 99964102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).