2-[2-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C10H9N5O4S — CID 2064175

IUPAC2-[2-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESNc1nonc1NC(=O)CSc1ncccc1C(=O)O
InChIInChI=1S/C10H9N5O4S/c11-7-8(15-19-14-7)13-6(16)4-20-9-5(10(17)18)2-1-3-12-9/h1-3H,4H2,(H2,11,14)(H,17,18)(H,13,15,16)
InChIKeyIBCKMCMZIIKGJZ-UHFFFAOYSA-N
MW295.28 g/mol
LogP0.48
Rot. Bonds5

About 2-[2-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2064175) has the molecular formula C10H9N5O4S and a molecular weight of 295.28 g/mol. Its IUPAC name is 2-[2-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID2064175
Molecular FormulaC10H9N5O4S
Molecular Weight295.28 g/mol
Exact Mass295.04
IUPAC Name2-[2-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESNc1nonc1NC(=O)CSc1ncccc1C(=O)O
InChIInChI=1S/C10H9N5O4S/c11-7-8(15-19-14-7)13-6(16)4-20-9-5(10(17)18)2-1-3-12-9/h1-3H,4H2,(H2,11,14)(H,17,18)(H,13,15,16)
InChIKeyIBCKMCMZIIKGJZ-UHFFFAOYSA-N
XLogP0.48
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 2064175) is 2-[2-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is Nc1nonc1NC(=O)CSc1ncccc1C(=O)O.
What is the InChIKey of 2-[2-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is IBCKMCMZIIKGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O4S/c11-7-8(15-19-14-7)13-6(16)4-20-9-5(10(17)18)2-1-3-12-9/h1-3H,4H2,(H2,11,14)(H,17,18)(H,13,15,16).
What are the key properties of 2-[2-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 295.28 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2064175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).