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

C27H25FN4O3 — CID 92707804

IUPAC2-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESFc1ccc([C@@H](c2nnc(-c3ccccc3)o2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C27H25FN4O3/c28-22-9-7-20(8-10-22)25(27-30-29-26(35-27)21-4-2-1-3-5-21)32-14-12-31(13-15-32)17-19-6-11-23-24(16-19)34-18-33-23/h1-11,16,25H,12-15,17-18H2/t25-/m0/s1
InChIKeyYKTLUABWXOUDFN-VWLOTQADSA-N
MW472.52 g/mol
LogP4.51
Rot. Bonds6

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

2-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 92707804) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 2-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID92707804
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Name2-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESFc1ccc([C@@H](c2nnc(-c3ccccc3)o2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C27H25FN4O3/c28-22-9-7-20(8-10-22)25(27-30-29-26(35-27)21-4-2-1-3-5-21)32-14-12-31(13-15-32)17-19-6-11-23-24(16-19)34-18-33-23/h1-11,16,25H,12-15,17-18H2/t25-/m0/s1
InChIKeyYKTLUABWXOUDFN-VWLOTQADSA-N
XLogP4.51
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 8559669
2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 92719971
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
CID 3209689
2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole
CID 53012014
2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92734452
2-(4-fluorophenyl)-5-[(1R)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 30637072
1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209101
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579
2-(4-chlorophenyl)-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-1,3,4-oxadiazole
CID 92724535
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine
CID 1447600
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 29170580
2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 9126871

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole (CID 92707804) is 2-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole is Fc1ccc([C@@H](c2nnc(-c3ccccc3)o2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 2-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is YKTLUABWXOUDFN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25FN4O3/c28-22-9-7-20(8-10-22)25(27-30-29-26(35-27)21-4-2-1-3-5-21)32-14-12-31(13-15-32)17-19-6-11-23-24(16-19)34-18-33-23/h1-11,16,25H,12-15,17-18H2/t25-/m0/s1.
What are the key properties of 2-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
2-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 472.52 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 92707804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).