3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole

C23H24ClN3O5S — CID 167826836

IUPAC3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(Cc2nc(-c3cc(Cl)c4c(c3)OCCCO4)no2)cc1)N1CCCCC1
InChIInChI=1S/C23H24ClN3O5S/c24-19-14-17(15-20-22(19)31-12-4-11-30-20)23-25-21(32-26-23)13-16-5-7-18(8-6-16)33(28,29)27-9-2-1-3-10-27/h5-8,14-15H,1-4,9-13H2
InChIKeyWSWPEQPBVSWWQC-UHFFFAOYSA-N
MW489.98 g/mol
LogP4.32
Rot. Bonds5

About 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole

3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole (PubChem CID 167826836) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole
PubChem CID167826836
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC Name3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(Cc2nc(-c3cc(Cl)c4c(c3)OCCCO4)no2)cc1)N1CCCCC1
InChIInChI=1S/C23H24ClN3O5S/c24-19-14-17(15-20-22(19)31-12-4-11-30-20)23-25-21(32-26-23)13-16-5-7-18(8-6-16)33(28,29)27-9-2-1-3-10-27/h5-8,14-15H,1-4,9-13H2
InChIKeyWSWPEQPBVSWWQC-UHFFFAOYSA-N
XLogP4.32
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075221
1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine
CID 166355612
5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine
CID 166355568
5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 166355554
3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole
CID 167863879
5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075347
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 55501738
N-[4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide
CID 53075358
3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
CID 60597298
4-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylmorpholine
CID 53075377
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 42988742
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 55509738

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole (CID 167826836) is 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole is O=S(=O)(c1ccc(Cc2nc(-c3cc(Cl)c4c(c3)OCCCO4)no2)cc1)N1CCCCC1.
What is the InChIKey of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is WSWPEQPBVSWWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5S/c24-19-14-17(15-20-22(19)31-12-4-11-30-20)23-25-21(32-26-23)13-16-5-7-18(8-6-16)33(28,29)27-9-2-1-3-10-27/h5-8,14-15H,1-4,9-13H2.
What are the key properties of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole?
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 489.98 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 167826836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).