4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methylpiperidine-1-carboxamide

C23H24ClN5O3 — CID 66885660

IUPAC4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methylpiperidine-1-carboxamide
SMILESCc1onc(NC(=O)N2CCC(=Cc3cccc(Oc4ncc(Cl)cn4)c3)C(C)C2)c1C
InChIInChI=1S/C23H24ClN5O3/c1-14-13-29(23(30)27-21-15(2)16(3)32-28-21)8-7-18(14)9-17-5-4-6-20(10-17)31-22-25-11-19(24)12-26-22/h4-6,9-12,14H,7-8,13H2,1-3H3,(H,27,28,30)
InChIKeyQRMWTXDIAGNNLH-UHFFFAOYSA-N
MW453.93 g/mol
LogP5.48
Rot. Bonds4

About 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methylpiperidine-1-carboxamide

4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methylpiperidine-1-carboxamide (PubChem CID 66885660) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methylpiperidine-1-carboxamide
PubChem CID66885660
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methylpiperidine-1-carboxamide
SMILESCc1onc(NC(=O)N2CCC(=Cc3cccc(Oc4ncc(Cl)cn4)c3)C(C)C2)c1C
InChIInChI=1S/C23H24ClN5O3/c1-14-13-29(23(30)27-21-15(2)16(3)32-28-21)8-7-18(14)9-17-5-4-6-20(10-17)31-22-25-11-19(24)12-26-22/h4-6,9-12,14H,7-8,13H2,1-3H3,(H,27,28,30)
InChIKeyQRMWTXDIAGNNLH-UHFFFAOYSA-N
XLogP5.48
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methylpiperidine-1-carboxamide?
The IUPAC name of 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methylpiperidine-1-carboxamide (CID 66885660) is 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methylpiperidine-1-carboxamide is Cc1onc(NC(=O)N2CCC(=Cc3cccc(Oc4ncc(Cl)cn4)c3)C(C)C2)c1C.
What is the InChIKey of 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methylpiperidine-1-carboxamide?
The InChIKey is QRMWTXDIAGNNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-14-13-29(23(30)27-21-15(2)16(3)32-28-21)8-7-18(14)9-17-5-4-6-20(10-17)31-22-25-11-19(24)12-26-22/h4-6,9-12,14H,7-8,13H2,1-3H3,(H,27,28,30).
What are the key properties of 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methylpiperidine-1-carboxamide?
4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methylpiperidine-1-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methylpiperidine-1-carboxamide is sourced from PubChem (CID 66885660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).