N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide

C21H22N4O6S — CID 100680327

IUPACN-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESCOc1ccc(-c2noc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C21H22N4O6S/c1-29-17-6-2-15(3-7-17)20-23-19(31-24-20)14-22-21(26)16-4-8-18(9-5-16)32(27,28)25-10-12-30-13-11-25/h2-9H,10-14H2,1H3,(H,22,26)
InChIKeyYIQZKXLKOKCIJE-UHFFFAOYSA-N
MW458.50 g/mol
LogP1.70
Rot. Bonds7

About N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide

N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 100680327) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
PubChem CID100680327
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC NameN-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESCOc1ccc(-c2noc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C21H22N4O6S/c1-29-17-6-2-15(3-7-17)20-23-19(31-24-20)14-22-21(26)16-4-8-18(9-5-16)32(27,28)25-10-12-30-13-11-25/h2-9H,10-14H2,1H3,(H,22,26)
InChIKeyYIQZKXLKOKCIJE-UHFFFAOYSA-N
XLogP1.70
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 2429764
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100682921
N-[[3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 91818191
N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16867196
4-[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylmorpholine
CID 53075372
4-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylmorpholine
CID 53075377
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53205292
4-[4-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylmorpholine
CID 46329228
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 27862054
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100650655
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100682965
N-[4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide
CID 53075358

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide (CID 100680327) is N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide is COc1ccc(-c2noc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is YIQZKXLKOKCIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-29-17-6-2-15(3-7-17)20-23-19(31-24-20)14-22-21(26)16-4-8-18(9-5-16)32(27,28)25-10-12-30-13-11-25/h2-9H,10-14H2,1H3,(H,22,26).
What are the key properties of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide?
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 458.50 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 100680327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).