5-[4-(4-chlorophenoxy)piperidin-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbaldehyde

C20H20ClN3O3 — CID 88880144

IUPAC5-[4-(4-chlorophenoxy)piperidin-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbaldehyde
SMILESCc1nc2onc(C)c2c(C=O)c1N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H20ClN3O3/c1-12-18-17(11-25)19(13(2)22-20(18)27-23-12)24-9-7-16(8-10-24)26-15-5-3-14(21)4-6-15/h3-6,11,16H,7-10H2,1-2H3
InChIKeyFKJOXVVWWIMATD-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.35
Rot. Bonds4

About 5-[4-(4-chlorophenoxy)piperidin-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbaldehyde

5-[4-(4-chlorophenoxy)piperidin-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbaldehyde (PubChem CID 88880144) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 5-[4-(4-chlorophenoxy)piperidin-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-[4-(4-chlorophenoxy)piperidin-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbaldehyde
PubChem CID88880144
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name5-[4-(4-chlorophenoxy)piperidin-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbaldehyde
SMILESCc1nc2onc(C)c2c(C=O)c1N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H20ClN3O3/c1-12-18-17(11-25)19(13(2)22-20(18)27-23-12)24-9-7-16(8-10-24)26-15-5-3-14(21)4-6-15/h3-6,11,16H,7-10H2,1-2H3
InChIKeyFKJOXVVWWIMATD-UHFFFAOYSA-N
XLogP4.35
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenoxy)piperidin-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbaldehyde?
The IUPAC name of 5-[4-(4-chlorophenoxy)piperidin-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbaldehyde (CID 88880144) is 5-[4-(4-chlorophenoxy)piperidin-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbaldehyde.
What is the SMILES notation for 5-[4-(4-chlorophenoxy)piperidin-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbaldehyde?
The canonical SMILES for 5-[4-(4-chlorophenoxy)piperidin-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbaldehyde is Cc1nc2onc(C)c2c(C=O)c1N1CCC(Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[4-(4-chlorophenoxy)piperidin-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbaldehyde?
The InChIKey is FKJOXVVWWIMATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-12-18-17(11-25)19(13(2)22-20(18)27-23-12)24-9-7-16(8-10-24)26-15-5-3-14(21)4-6-15/h3-6,11,16H,7-10H2,1-2H3.
What are the key properties of 5-[4-(4-chlorophenoxy)piperidin-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbaldehyde?
5-[4-(4-chlorophenoxy)piperidin-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbaldehyde has a molecular weight of 385.85 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenoxy)piperidin-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbaldehyde is sourced from PubChem (CID 88880144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).