2-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole

C18H21Cl2N3O — CID 71848166

IUPAC2-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC(C)c1nnc(CN2CCC(=Cc3cc(Cl)ccc3Cl)CC2)o1
InChIInChI=1S/C18H21Cl2N3O/c1-12(2)18-22-21-17(24-18)11-23-7-5-13(6-8-23)9-14-10-15(19)3-4-16(14)20/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyRLWRANJRSVKTME-UHFFFAOYSA-N
MW366.29 g/mol
LogP5.18
Rot. Bonds4

About 2-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole

2-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole (PubChem CID 71848166) has the molecular formula C18H21Cl2N3O and a molecular weight of 366.29 g/mol. Its IUPAC name is 2-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole
PubChem CID71848166
Molecular FormulaC18H21Cl2N3O
Molecular Weight366.29 g/mol
Exact Mass365.11
IUPAC Name2-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC(C)c1nnc(CN2CCC(=Cc3cc(Cl)ccc3Cl)CC2)o1
InChIInChI=1S/C18H21Cl2N3O/c1-12(2)18-22-21-17(24-18)11-23-7-5-13(6-8-23)9-14-10-15(19)3-4-16(14)20/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyRLWRANJRSVKTME-UHFFFAOYSA-N
XLogP5.18
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.29
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole (CID 71848166) is 2-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole is CC(C)c1nnc(CN2CCC(=Cc3cc(Cl)ccc3Cl)CC2)o1.
What is the InChIKey of 2-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole?
The InChIKey is RLWRANJRSVKTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O/c1-12(2)18-22-21-17(24-18)11-23-7-5-13(6-8-23)9-14-10-15(19)3-4-16(14)20/h3-4,9-10,12H,5-8,11H2,1-2H3.
What are the key properties of 2-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole?
2-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole has a molecular weight of 366.29 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 71848166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).