3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

C20H22N4O5 — CID 55939021

IUPAC3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)OCCCc1nc(-c2cccnc2)no1
InChIInChI=1S/C20H22N4O5/c1-13(2)17(23-19(25)15-7-4-10-27-15)20(26)28-11-5-8-16-22-18(24-29-16)14-6-3-9-21-12-14/h3-4,6-7,9-10,12-13,17H,5,8,11H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyHMLNESPPFXKAFE-KRWDZBQOSA-N
MW398.42 g/mol
LogP2.65
Rot. Bonds9

About 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (PubChem CID 55939021) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
PubChem CID55939021
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)OCCCc1nc(-c2cccnc2)no1
InChIInChI=1S/C20H22N4O5/c1-13(2)17(23-19(25)15-7-4-10-27-15)20(26)28-11-5-8-16-22-18(24-29-16)14-6-3-9-21-12-14/h3-4,6-7,9-10,12-13,17H,5,8,11H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyHMLNESPPFXKAFE-KRWDZBQOSA-N
XLogP2.65
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55939237
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55939166
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate
CID 55568618
(3-propyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55938785
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 29470170
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate
CID 55568394
3-pyridin-3-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 78772681
3-pyridin-3-ylpropyl (2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 94332991
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 55568956
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-(pyrimidin-2-ylamino)propanoate
CID 55998602
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
CID 55568729
N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 124864434

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (CID 55939021) is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCCCc1nc(-c2cccnc2)no1.
What is the InChIKey of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The InChIKey is HMLNESPPFXKAFE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-13(2)17(23-19(25)15-7-4-10-27-15)20(26)28-11-5-8-16-22-18(24-29-16)14-6-3-9-21-12-14/h3-4,6-7,9-10,12-13,17H,5,8,11H2,1-2H3,(H,23,25)/t17-/m0/s1.
What are the key properties of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate has a molecular weight of 398.42 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 55939021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).