3-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C20H20ClN5O3 — CID 134800811

IUPAC3-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCNC(=O)c1cc(C)nc2onc(C3CCCN(C(=O)c4ccc(Cl)nc4)C3)c12
InChIInChI=1S/C20H20ClN5O3/c1-11-8-14(18(27)22-2)16-17(25-29-19(16)24-11)13-4-3-7-26(10-13)20(28)12-5-6-15(21)23-9-12/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,22,27)
InChIKeySJQHLIVOMPMJLQ-UHFFFAOYSA-N
MW413.87 g/mol
LogP2.96
Rot. Bonds3

About 3-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

3-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 134800811) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is 3-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
PubChem CID134800811
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name3-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCNC(=O)c1cc(C)nc2onc(C3CCCN(C(=O)c4ccc(Cl)nc4)C3)c12
InChIInChI=1S/C20H20ClN5O3/c1-11-8-14(18(27)22-2)16-17(25-29-19(16)24-11)13-4-3-7-26(10-13)20(28)12-5-6-15(21)23-9-12/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,22,27)
InChIKeySJQHLIVOMPMJLQ-UHFFFAOYSA-N
XLogP2.96
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 3-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 134800811) is 3-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 3-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 3-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is CNC(=O)c1cc(C)nc2onc(C3CCCN(C(=O)c4ccc(Cl)nc4)C3)c12.
What is the InChIKey of 3-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is SJQHLIVOMPMJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-11-8-14(18(27)22-2)16-17(25-29-19(16)24-11)13-4-3-7-26(10-13)20(28)12-5-6-15(21)23-9-12/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,22,27).
What are the key properties of 3-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
3-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 413.87 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-N,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 134800811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).