2-[(3S)-4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholin-3-yl]acetic acid

C16H18N4O5 — CID 95882575

IUPAC2-[(3S)-4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1COCCN1C(=O)CCc1nc(-c2ccncc2)no1
InChIInChI=1S/C16H18N4O5/c21-14(20-7-8-24-10-12(20)9-15(22)23)2-1-13-18-16(19-25-13)11-3-5-17-6-4-11/h3-6,12H,1-2,7-10H2,(H,22,23)/t12-/m0/s1
InChIKeyKRIFXSKEYBWBLH-LBPRGKRZSA-N
MW346.34 g/mol
LogP0.77
Rot. Bonds6

About 2-[(3S)-4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholin-3-yl]acetic acid

2-[(3S)-4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholin-3-yl]acetic acid (PubChem CID 95882575) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[(3S)-4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholin-3-yl]acetic acid
PubChem CID95882575
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name2-[(3S)-4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1COCCN1C(=O)CCc1nc(-c2ccncc2)no1
InChIInChI=1S/C16H18N4O5/c21-14(20-7-8-24-10-12(20)9-15(22)23)2-1-13-18-16(19-25-13)11-3-5-17-6-4-11/h3-6,12H,1-2,7-10H2,(H,22,23)/t12-/m0/s1
InChIKeyKRIFXSKEYBWBLH-LBPRGKRZSA-N
XLogP0.77
TPSA118.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-3-ethylmorpholin-4-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 70768575
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 119467189
2-[(3S)-4-(3-pyridin-3-ylpropanoyl)morpholin-3-yl]acetic acid
CID 99625562
4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-3-carboxylic acid
CID 119216683
4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid
CID 119216540
4-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-3-carboxylic acid
CID 119216238
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46698938
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
CID 119435405
1-morpholin-4-yl-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762654
3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 43042917
methyl (3aS,6aS)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162635354
1-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55890064

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholin-3-yl]acetic acid (CID 95882575) is 2-[(3S)-4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholin-3-yl]acetic acid is O=C(O)C[C@H]1COCCN1C(=O)CCc1nc(-c2ccncc2)no1.
What is the InChIKey of 2-[(3S)-4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholin-3-yl]acetic acid?
The InChIKey is KRIFXSKEYBWBLH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4O5/c21-14(20-7-8-24-10-12(20)9-15(22)23)2-1-13-18-16(19-25-13)11-3-5-17-6-4-11/h3-6,12H,1-2,7-10H2,(H,22,23)/t12-/m0/s1.
What are the key properties of 2-[(3S)-4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholin-3-yl]acetic acid?
2-[(3S)-4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholin-3-yl]acetic acid has a molecular weight of 346.34 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholin-3-yl]acetic acid is sourced from PubChem (CID 95882575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).