2-(4-chlorophenyl)-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole

C21H24ClN5O — CID 53134004

IUPAC2-(4-chlorophenyl)-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole
SMILESCC(C)CN1CCN(c2ncccc2-c2nnc(-c3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C21H24ClN5O/c1-15(2)14-26-10-12-27(13-11-26)19-18(4-3-9-23-19)21-25-24-20(28-21)16-5-7-17(22)8-6-16/h3-9,15H,10-14H2,1-2H3
InChIKeyIKGCWVHZYMDTIT-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.23
Rot. Bonds5

About 2-(4-chlorophenyl)-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole

2-(4-chlorophenyl)-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole (PubChem CID 53134004) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole
PubChem CID53134004
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name2-(4-chlorophenyl)-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole
SMILESCC(C)CN1CCN(c2ncccc2-c2nnc(-c3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C21H24ClN5O/c1-15(2)14-26-10-12-27(13-11-26)19-18(4-3-9-23-19)21-25-24-20(28-21)16-5-7-17(22)8-6-16/h3-9,15H,10-14H2,1-2H3
InChIKeyIKGCWVHZYMDTIT-UHFFFAOYSA-N
XLogP4.23
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole (CID 53134004) is 2-(4-chlorophenyl)-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole is CC(C)CN1CCN(c2ncccc2-c2nnc(-c3ccc(Cl)cc3)o2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole?
The InChIKey is IKGCWVHZYMDTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-15(2)14-26-10-12-27(13-11-26)19-18(4-3-9-23-19)21-25-24-20(28-21)16-5-7-17(22)8-6-16/h3-9,15H,10-14H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole has a molecular weight of 397.91 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole is sourced from PubChem (CID 53134004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).