5-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole

C23H25FN4O5S — CID 42938576

IUPAC5-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C(C)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1F
InChIInChI=1S/C23H25FN4O5S/c1-15-3-4-17(13-19(15)24)22-25-23(33-26-22)16(2)27-7-9-28(10-8-27)34(29,30)18-5-6-20-21(14-18)32-12-11-31-20/h3-6,13-14,16H,7-12H2,1-2H3
InChIKeyMIOWHTHCBMPVKQ-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.02
Rot. Bonds5

About 5-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole

5-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 42938576) has the molecular formula C23H25FN4O5S and a molecular weight of 488.54 g/mol. Its IUPAC name is 5-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
PubChem CID42938576
Molecular FormulaC23H25FN4O5S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name5-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C(C)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1F
InChIInChI=1S/C23H25FN4O5S/c1-15-3-4-17(13-19(15)24)22-25-23(33-26-22)16(2)27-7-9-28(10-8-27)34(29,30)18-5-6-20-21(14-18)32-12-11-31-20/h3-6,13-14,16H,7-12H2,1-2H3
InChIKeyMIOWHTHCBMPVKQ-UHFFFAOYSA-N
XLogP3.02
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(4-fluoro-3-methylphenyl)-5-[1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
CID 78896836
5-[1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 42948004
3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 99823662
(8aS)-7-[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 98773637
3-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 42947950
3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
CID 99821665
(3R)-1-[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-3-ol
CID 98762941
3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 55531129
5-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 78835447
2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 41231423
1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55816708
2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 41166930

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole (CID 42938576) is 5-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(C(C)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1F.
What is the InChIKey of 5-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is MIOWHTHCBMPVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S/c1-15-3-4-17(13-19(15)24)22-25-23(33-26-22)16(2)27-7-9-28(10-8-27)34(29,30)18-5-6-20-21(14-18)32-12-11-31-20/h3-6,13-14,16H,7-12H2,1-2H3.
What are the key properties of 5-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole?
5-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 488.54 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 42938576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).