4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide

C27H30N4O3 — CID 66884616

IUPAC4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide
SMILESCc1noc(NC(=O)N2CCC(=Cc3cccc(Oc4ccc(C5CC5)cn4)c3)C(C)C2)c1C
InChIInChI=1S/C27H30N4O3/c1-17-16-31(27(32)29-26-18(2)19(3)30-34-26)12-11-22(17)13-20-5-4-6-24(14-20)33-25-10-9-23(15-28-25)21-7-8-21/h4-6,9-10,13-15,17,21H,7-8,11-12,16H2,1-3H3,(H,29,32)
InChIKeyOJKTUJYRABDAQL-UHFFFAOYSA-N
MW458.56 g/mol
LogP6.31
Rot. Bonds5

About 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide

4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide (PubChem CID 66884616) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide
PubChem CID66884616
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide
SMILESCc1noc(NC(=O)N2CCC(=Cc3cccc(Oc4ccc(C5CC5)cn4)c3)C(C)C2)c1C
InChIInChI=1S/C27H30N4O3/c1-17-16-31(27(32)29-26-18(2)19(3)30-34-26)12-11-22(17)13-20-5-4-6-24(14-20)33-25-10-9-23(15-28-25)21-7-8-21/h4-6,9-10,13-15,17,21H,7-8,11-12,16H2,1-3H3,(H,29,32)
InChIKeyOJKTUJYRABDAQL-UHFFFAOYSA-N
XLogP6.31
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide?
The IUPAC name of 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide (CID 66884616) is 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide is Cc1noc(NC(=O)N2CCC(=Cc3cccc(Oc4ccc(C5CC5)cn4)c3)C(C)C2)c1C.
What is the InChIKey of 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide?
The InChIKey is OJKTUJYRABDAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-17-16-31(27(32)29-26-18(2)19(3)30-34-26)12-11-22(17)13-20-5-4-6-24(14-20)33-25-10-9-23(15-28-25)21-7-8-21/h4-6,9-10,13-15,17,21H,7-8,11-12,16H2,1-3H3,(H,29,32).
What are the key properties of 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide?
4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide is sourced from PubChem (CID 66884616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).