2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole

C23H28N4O3+2 — CID 8559359

IUPAC2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc([C@H](C)[NH+]3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)o2)c1
InChIInChI=1S/C23H26N4O3/c1-16-4-3-5-19(12-16)23-25-24-22(30-23)17(2)27-10-8-26(9-11-27)14-18-6-7-20-21(13-18)29-15-28-20/h3-7,12-13,17H,8-11,14-15H2,1-2H3/p+2/t17-/m0/s1
InChIKeyQAOKYBPRLADGJT-KRWDZBQOSA-P
MW408.50 g/mol
LogP0.82
Rot. Bonds5

About 2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole

2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 8559359) has the molecular formula C23H28N4O3+2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
PubChem CID8559359
Molecular FormulaC23H28N4O3+2
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc([C@H](C)[NH+]3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)o2)c1
InChIInChI=1S/C23H26N4O3/c1-16-4-3-5-19(12-16)23-25-24-22(30-23)17(2)27-10-8-26(9-11-27)14-18-6-7-20-21(13-18)29-15-28-20/h3-7,12-13,17H,8-11,14-15H2,1-2H3/p+2/t17-/m0/s1
InChIKeyQAOKYBPRLADGJT-KRWDZBQOSA-P
XLogP0.82
TPSA66.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 9127251
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 138997237
2-(3-methylphenyl)-5-[(1R)-1-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole
CID 8595357
ethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate
CID 8544399
2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole
CID 8615854
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4745966
2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7129414
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanol
CID 66596920
2-(dichloromethyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 43913057
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium
CID 7391473
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 6988938
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium
CID 7445406

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (CID 8559359) is 2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is Cc1cccc(-c2nnc([C@H](C)[NH+]3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)o2)c1.
What is the InChIKey of 2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is QAOKYBPRLADGJT-KRWDZBQOSA-P. The full InChI is InChI=1S/C23H26N4O3/c1-16-4-3-5-19(12-16)23-25-24-22(30-23)17(2)27-10-8-26(9-11-27)14-18-6-7-20-21(13-18)29-15-28-20/h3-7,12-13,17H,8-11,14-15H2,1-2H3/p+2/t17-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 408.50 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 8559359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).