4-[[5-[1-(benzenesulfonyl)-6-bromoindazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-ethylmorpholine

C22H22BrN5O4S — CID 66776457

IUPAC4-[[5-[1-(benzenesulfonyl)-6-bromoindazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-ethylmorpholine
SMILESCCC1CN(Cc2nnc(-c3cc(Br)cc4c3cnn4S(=O)(=O)c3ccccc3)o2)CCO1
InChIInChI=1S/C22H22BrN5O4S/c1-2-16-13-27(8-9-31-16)14-21-25-26-22(32-21)18-10-15(23)11-20-19(18)12-24-28(20)33(29,30)17-6-4-3-5-7-17/h3-7,10-12,16H,2,8-9,13-14H2,1H3
InChIKeyYFQRIKHYCSKQJQ-UHFFFAOYSA-N
MW532.42 g/mol
LogP3.70
Rot. Bonds6

About 4-[[5-[1-(benzenesulfonyl)-6-bromoindazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-ethylmorpholine

4-[[5-[1-(benzenesulfonyl)-6-bromoindazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-ethylmorpholine (PubChem CID 66776457) has the molecular formula C22H22BrN5O4S and a molecular weight of 532.42 g/mol. Its IUPAC name is 4-[[5-[1-(benzenesulfonyl)-6-bromoindazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-ethylmorpholine.

Molecular Properties

Compound Name4-[[5-[1-(benzenesulfonyl)-6-bromoindazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-ethylmorpholine
PubChem CID66776457
Molecular FormulaC22H22BrN5O4S
Molecular Weight532.42 g/mol
Exact Mass531.06
IUPAC Name4-[[5-[1-(benzenesulfonyl)-6-bromoindazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-ethylmorpholine
SMILESCCC1CN(Cc2nnc(-c3cc(Br)cc4c3cnn4S(=O)(=O)c3ccccc3)o2)CCO1
InChIInChI=1S/C22H22BrN5O4S/c1-2-16-13-27(8-9-31-16)14-21-25-26-22(32-21)18-10-15(23)11-20-19(18)12-24-28(20)33(29,30)17-6-4-3-5-7-17/h3-7,10-12,16H,2,8-9,13-14H2,1H3
InChIKeyYFQRIKHYCSKQJQ-UHFFFAOYSA-N
XLogP3.70
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-[1-(benzenesulfonyl)-4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazol-2-yl]indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 66695669
(2S)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 95279128
N-[5-[4-[5-[(2-ethylmorpholin-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 66692266
[4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]morpholin-2-yl]methanol
CID 79833803
(2S)-4-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 95281618
(2R)-4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 95277664
4-[(4-bromo-2-chlorophenyl)methyl]-2-ethylmorpholine
CID 115598233
2-(3-bromophenyl)-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole
CID 43913162
2-[1-(benzenesulfonyl)-6-(1H-indol-4-yl)indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
CID 66695755
2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 37067559
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8692407
4-bromo-2-[(2-ethylmorpholin-4-yl)methyl]-6-methylphenol
CID 112553400

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[1-(benzenesulfonyl)-6-bromoindazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-ethylmorpholine?
The IUPAC name of 4-[[5-[1-(benzenesulfonyl)-6-bromoindazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-ethylmorpholine (CID 66776457) is 4-[[5-[1-(benzenesulfonyl)-6-bromoindazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-ethylmorpholine.
What is the SMILES notation for 4-[[5-[1-(benzenesulfonyl)-6-bromoindazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-ethylmorpholine?
The canonical SMILES for 4-[[5-[1-(benzenesulfonyl)-6-bromoindazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-ethylmorpholine is CCC1CN(Cc2nnc(-c3cc(Br)cc4c3cnn4S(=O)(=O)c3ccccc3)o2)CCO1.
What is the InChIKey of 4-[[5-[1-(benzenesulfonyl)-6-bromoindazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-ethylmorpholine?
The InChIKey is YFQRIKHYCSKQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O4S/c1-2-16-13-27(8-9-31-16)14-21-25-26-22(32-21)18-10-15(23)11-20-19(18)12-24-28(20)33(29,30)17-6-4-3-5-7-17/h3-7,10-12,16H,2,8-9,13-14H2,1H3.
What are the key properties of 4-[[5-[1-(benzenesulfonyl)-6-bromoindazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-ethylmorpholine?
4-[[5-[1-(benzenesulfonyl)-6-bromoindazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-ethylmorpholine has a molecular weight of 532.42 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[1-(benzenesulfonyl)-6-bromoindazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-ethylmorpholine is sourced from PubChem (CID 66776457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).