(4E)-4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide

C22H20Cl2N4O2 — CID 66884362

IUPAC(4E)-4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide
SMILESCC1CN(C(=O)Nc2nnc(-c3ccccc3)o2)CC/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl2N4O2/c1-14-13-28(10-9-17(14)11-15-7-8-18(23)19(24)12-15)22(29)25-21-27-26-20(30-21)16-5-3-2-4-6-16/h2-8,11-12,14H,9-10,13H2,1H3,(H,25,27,29)/b17-11+
InChIKeyRRBHWBKNEMOYOK-GZTJUZNOSA-N
MW443.33 g/mol
LogP6.00
Rot. Bonds3

About (4E)-4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide

(4E)-4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide (PubChem CID 66884362) has the molecular formula C22H20Cl2N4O2 and a molecular weight of 443.33 g/mol. Its IUPAC name is (4E)-4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide
PubChem CID66884362
Molecular FormulaC22H20Cl2N4O2
Molecular Weight443.33 g/mol
Exact Mass442.10
IUPAC Name(4E)-4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide
SMILESCC1CN(C(=O)Nc2nnc(-c3ccccc3)o2)CC/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl2N4O2/c1-14-13-28(10-9-17(14)11-15-7-8-18(23)19(24)12-15)22(29)25-21-27-26-20(30-21)16-5-3-2-4-6-16/h2-8,11-12,14H,9-10,13H2,1H3,(H,25,27,29)/b17-11+
InChIKeyRRBHWBKNEMOYOK-GZTJUZNOSA-N
XLogP6.00
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.33
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide?
The IUPAC name of (4E)-4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide (CID 66884362) is (4E)-4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for (4E)-4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide?
The canonical SMILES for (4E)-4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide is CC1CN(C(=O)Nc2nnc(-c3ccccc3)o2)CC/C1=C\c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4E)-4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide?
The InChIKey is RRBHWBKNEMOYOK-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H20Cl2N4O2/c1-14-13-28(10-9-17(14)11-15-7-8-18(23)19(24)12-15)22(29)25-21-27-26-20(30-21)16-5-3-2-4-6-16/h2-8,11-12,14H,9-10,13H2,1H3,(H,25,27,29)/b17-11+.
What are the key properties of (4E)-4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide?
(4E)-4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide has a molecular weight of 443.33 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 66884362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).