4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methylpiperazine-1-carboxylic acid

C12H13ClN4O3 — CID 155192416

IUPAC4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(c2nc3nc(Cl)ccc3o2)CCN1C(=O)O
InChIInChI=1S/C12H13ClN4O3/c1-7-6-16(4-5-17(7)12(18)19)11-15-10-8(20-11)2-3-9(13)14-10/h2-3,7H,4-6H2,1H3,(H,18,19)
InChIKeyZOGUHTJMJKQUMM-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.06
Rot. Bonds1

About 4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methylpiperazine-1-carboxylic acid

4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methylpiperazine-1-carboxylic acid (PubChem CID 155192416) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methylpiperazine-1-carboxylic acid
PubChem CID155192416
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(c2nc3nc(Cl)ccc3o2)CCN1C(=O)O
InChIInChI=1S/C12H13ClN4O3/c1-7-6-16(4-5-17(7)12(18)19)11-15-10-8(20-11)2-3-9(13)14-10/h2-3,7H,4-6H2,1H3,(H,18,19)
InChIKeyZOGUHTJMJKQUMM-UHFFFAOYSA-N
XLogP2.06
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methoxypiperazin-1-yl]-phenylmethanone
CID 175179983
5-chloro-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine
CID 118224361
[1-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperidin-4-yl]methanol
CID 171778085
1-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-yn-1-one
CID 155707882
[4-(1-tert-butyltriazol-4-yl)phenyl]-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 155192550
[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-(3-ethoxy-3-methylazetidin-1-yl)phenyl]methanone
CID 155192223
[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[1-(2,2-dimethylpropyl)-1,2,4-triazol-3-yl]phenyl]methanone
CID 155192157
5-chloro-2-(7-methyl-2,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridin-1-yl)-[1,3]oxazolo[4,5-b]pyridine
CID 170171730
4-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-methylpiperazine-1-carboxylic acid
CID 69098635
(2R)-4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylic acid
CID 175401707
1-[4-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol
CID 22328723
(2R)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
CID 68727716

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methylpiperazine-1-carboxylic acid (CID 155192416) is 4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methylpiperazine-1-carboxylic acid is CC1CN(c2nc3nc(Cl)ccc3o2)CCN1C(=O)O.
What is the InChIKey of 4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methylpiperazine-1-carboxylic acid?
The InChIKey is ZOGUHTJMJKQUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c1-7-6-16(4-5-17(7)12(18)19)11-15-10-8(20-11)2-3-9(13)14-10/h2-3,7H,4-6H2,1H3,(H,18,19).
What are the key properties of 4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methylpiperazine-1-carboxylic acid?
4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methylpiperazine-1-carboxylic acid has a molecular weight of 296.71 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 155192416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).