2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole

C25H23N5O3 — CID 53012014

IUPAC2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3cccnc3N3CCN(Cc4ccc5c(c4)OCO5)CC3)o2)cc1
InChIInChI=1S/C25H23N5O3/c1-2-5-19(6-3-1)24-27-28-25(33-24)20-7-4-10-26-23(20)30-13-11-29(12-14-30)16-18-8-9-21-22(15-18)32-17-31-21/h1-10,15H,11-14,16-17H2
InChIKeyVXQWPTURHGLTPQ-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.85
Rot. Bonds5

About 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole

2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 53012014) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID53012014
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3cccnc3N3CCN(Cc4ccc5c(c4)OCO5)CC3)o2)cc1
InChIInChI=1S/C25H23N5O3/c1-2-5-19(6-3-1)24-27-28-25(33-24)20-7-4-10-26-23(20)30-13-11-29(12-14-30)16-18-8-9-21-22(15-18)32-17-31-21/h1-10,15H,11-14,16-17H2
InChIKeyVXQWPTURHGLTPQ-UHFFFAOYSA-N
XLogP3.85
TPSA76.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
2-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92707804
2-(1,3-benzodioxol-5-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 22432368
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-2-phenylthieno[2,3-d]pyrimidine
CID 91965221
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione
CID 134106756
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine
CID 16812294
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dichloro-2-pyridinyl)piperazine
CID 17405853
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 171999088
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35869346
2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 9126871
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine
CID 53333704
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-phenylphenoxy)propan-2-ol
CID 43842329

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole (CID 53012014) is 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole is c1ccc(-c2nnc(-c3cccnc3N3CCN(Cc4ccc5c(c4)OCO5)CC3)o2)cc1.
What is the InChIKey of 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is VXQWPTURHGLTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-2-5-19(6-3-1)24-27-28-25(33-24)20-7-4-10-26-23(20)30-13-11-29(12-14-30)16-18-8-9-21-22(15-18)32-17-31-21/h1-10,15H,11-14,16-17H2.
What are the key properties of 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole?
2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 441.49 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 53012014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).