5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole

C24H27FN4O2 — CID 144923098

IUPAC5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole
SMILESCC(C)(c1ccc(F)cc1)c1noc(N2CCN(Cc3ccc4c(c3)CCO4)CC2)n1
InChIInChI=1S/C24H27FN4O2/c1-24(2,19-4-6-20(25)7-5-19)22-26-23(31-27-22)29-12-10-28(11-13-29)16-17-3-8-21-18(15-17)9-14-30-21/h3-8,15H,9-14,16H2,1-2H3
InChIKeyKTMWLJUVEVOFRY-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.79
Rot. Bonds5

About 5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole

5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole (PubChem CID 144923098) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole
PubChem CID144923098
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole
SMILESCC(C)(c1ccc(F)cc1)c1noc(N2CCN(Cc3ccc4c(c3)CCO4)CC2)n1
InChIInChI=1S/C24H27FN4O2/c1-24(2,19-4-6-20(25)7-5-19)22-26-23(31-27-22)29-12-10-28(11-13-29)16-17-3-8-21-18(15-17)9-14-30-21/h3-8,15H,9-14,16H2,1-2H3
InChIKeyKTMWLJUVEVOFRY-UHFFFAOYSA-N
XLogP3.79
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-fluorophenyl)methyl]morpholine
CID 29001171
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9126457
6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 35905340
3-(4-chlorophenyl)-5-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 9127218
N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide
CID 9126852
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 9127489
3-(N-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetyl]-4-fluoroanilino)propanamide
CID 55471071
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azetidin-3-amine
CID 65244917
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 56818085
2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)piperazin-1-yl]ethanamine
CID 98019620
methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421
(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
CID 26353806

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole (CID 144923098) is 5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole is CC(C)(c1ccc(F)cc1)c1noc(N2CCN(Cc3ccc4c(c3)CCO4)CC2)n1.
What is the InChIKey of 5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole?
The InChIKey is KTMWLJUVEVOFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-24(2,19-4-6-20(25)7-5-19)22-26-23(31-27-22)29-12-10-28(11-13-29)16-17-3-8-21-18(15-17)9-14-30-21/h3-8,15H,9-14,16H2,1-2H3.
What are the key properties of 5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole?
5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole has a molecular weight of 422.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 144923098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).