3-[[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid

C16H13N5O4 — CID 95858995

IUPAC3-[[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid
SMILESC[C@H](NC(=O)c1nccnc1C(=O)O)c1nc(-c2ccccc2)no1
InChIInChI=1S/C16H13N5O4/c1-9(15-20-13(21-25-15)10-5-3-2-4-6-10)19-14(22)11-12(16(23)24)18-8-7-17-11/h2-9H,1H3,(H,19,22)(H,23,24)/t9-/m0/s1
InChIKeyODHRVTXWILQLGE-VIFPVBQESA-N
MW339.31 g/mol
LogP1.72
Rot. Bonds5

About 3-[[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid

3-[[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 95858995) has the molecular formula C16H13N5O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is 3-[[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid
PubChem CID95858995
Molecular FormulaC16H13N5O4
Molecular Weight339.31 g/mol
Exact Mass339.10
IUPAC Name3-[[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid
SMILESC[C@H](NC(=O)c1nccnc1C(=O)O)c1nc(-c2ccccc2)no1
InChIInChI=1S/C16H13N5O4/c1-9(15-20-13(21-25-15)10-5-3-2-4-6-10)19-14(22)11-12(16(23)24)18-8-7-17-11/h2-9H,1H3,(H,19,22)(H,23,24)/t9-/m0/s1
InChIKeyODHRVTXWILQLGE-VIFPVBQESA-N
XLogP1.72
TPSA131.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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N-[(1S)-3-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]acetamide
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N-[1-[3-[4-(ethylsulfonylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid (CID 95858995) is 3-[[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid is C[C@H](NC(=O)c1nccnc1C(=O)O)c1nc(-c2ccccc2)no1.
What is the InChIKey of 3-[[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is ODHRVTXWILQLGE-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13N5O4/c1-9(15-20-13(21-25-15)10-5-3-2-4-6-10)19-14(22)11-12(16(23)24)18-8-7-17-11/h2-9H,1H3,(H,19,22)(H,23,24)/t9-/m0/s1.
What are the key properties of 3-[[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid?
3-[[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 339.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 95858995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).