4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-([1,2]oxazolo[4,5-b]pyridin-3-yl)piperazine-1-carboxamide

C24H22ClN5O3 — CID 46236180

IUPAC4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-([1,2]oxazolo[4,5-b]pyridin-3-yl)piperazine-1-carboxamide
SMILESO=C(Nc1noc2cccnc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C24H22ClN5O3/c25-18-6-8-19(9-7-18)32-20-4-1-3-17(15-20)16-29-11-13-30(14-12-29)24(31)27-23-22-21(33-28-23)5-2-10-26-22/h1-10,15H,11-14,16H2,(H,27,28,31)
InChIKeyDDIRNGOEKRPCLY-UHFFFAOYSA-N
MW463.93 g/mol
LogP5.02
Rot. Bonds5

About 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-([1,2]oxazolo[4,5-b]pyridin-3-yl)piperazine-1-carboxamide

4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-([1,2]oxazolo[4,5-b]pyridin-3-yl)piperazine-1-carboxamide (PubChem CID 46236180) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-([1,2]oxazolo[4,5-b]pyridin-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-([1,2]oxazolo[4,5-b]pyridin-3-yl)piperazine-1-carboxamide
PubChem CID46236180
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Name4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-([1,2]oxazolo[4,5-b]pyridin-3-yl)piperazine-1-carboxamide
SMILESO=C(Nc1noc2cccnc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C24H22ClN5O3/c25-18-6-8-19(9-7-18)32-20-4-1-3-17(15-20)16-29-11-13-30(14-12-29)24(31)27-23-22-21(33-28-23)5-2-10-26-22/h1-10,15H,11-14,16H2,(H,27,28,31)
InChIKeyDDIRNGOEKRPCLY-UHFFFAOYSA-N
XLogP5.02
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.93
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-([1,2]oxazolo[4,5-b]pyridin-3-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-([1,2]oxazolo[4,5-b]pyridin-3-yl)piperazine-1-carboxamide (CID 46236180) is 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-([1,2]oxazolo[4,5-b]pyridin-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-([1,2]oxazolo[4,5-b]pyridin-3-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-([1,2]oxazolo[4,5-b]pyridin-3-yl)piperazine-1-carboxamide is O=C(Nc1noc2cccnc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-([1,2]oxazolo[4,5-b]pyridin-3-yl)piperazine-1-carboxamide?
The InChIKey is DDIRNGOEKRPCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c25-18-6-8-19(9-7-18)32-20-4-1-3-17(15-20)16-29-11-13-30(14-12-29)24(31)27-23-22-21(33-28-23)5-2-10-26-22/h1-10,15H,11-14,16H2,(H,27,28,31).
What are the key properties of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-([1,2]oxazolo[4,5-b]pyridin-3-yl)piperazine-1-carboxamide?
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-([1,2]oxazolo[4,5-b]pyridin-3-yl)piperazine-1-carboxamide has a molecular weight of 463.93 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-([1,2]oxazolo[4,5-b]pyridin-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 46236180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).