2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

C23H26N4O4 — CID 8559669

IUPAC2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc([C@@H](C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)o2)cc1
InChIInChI=1S/C23H26N4O4/c1-16(22-24-25-23(31-22)18-4-6-19(28-2)7-5-18)27-11-9-26(10-12-27)14-17-3-8-20-21(13-17)30-15-29-20/h3-8,13,16H,9-12,14-15H2,1-2H3/t16-/m1/s1
InChIKeyGHAKZMBKGQPXOU-MRXNPFEDSA-N
MW422.49 g/mol
LogP3.35
Rot. Bonds6

About 2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 8559669) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID8559669
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc([C@@H](C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)o2)cc1
InChIInChI=1S/C23H26N4O4/c1-16(22-24-25-23(31-22)18-4-6-19(28-2)7-5-18)27-11-9-26(10-12-27)14-17-3-8-20-21(13-17)30-15-29-20/h3-8,13,16H,9-12,14-15H2,1-2H3/t16-/m1/s1
InChIKeyGHAKZMBKGQPXOU-MRXNPFEDSA-N
XLogP3.35
TPSA73.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 9130894
2-[(1R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 8693491
2-(4-methoxyphenyl)-5-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 8597865
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 75615498
2-(4-methoxyphenyl)-5-[1-(4-methoxypiperidin-1-yl)ethyl]-1,3,4-oxadiazole
CID 56810609
2-[(1S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 51620116
2-(4-methoxyphenyl)-5-[(1R)-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]ethyl]-1,3,4-oxadiazole
CID 33024180
2-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92707804
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 21001906
5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 53126714
2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 46595701
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
CID 22689438

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (CID 8559669) is 2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc([C@@H](C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)o2)cc1.
What is the InChIKey of 2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is GHAKZMBKGQPXOU-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-16(22-24-25-23(31-22)18-4-6-19(28-2)7-5-18)27-11-9-26(10-12-27)14-17-3-8-20-21(13-17)30-15-29-20/h3-8,13,16H,9-12,14-15H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 422.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 8559669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).