3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]prop-2-enamide

C21H28N4O5S — CID 55980856

IUPAC3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]prop-2-enamide
SMILESCNS(=O)(=O)c1cc(C=CC(=O)NC2(c3noc(C)n3)CCCCCC2)ccc1OC
InChIInChI=1S/C21H28N4O5S/c1-15-23-20(25-30-15)21(12-6-4-5-7-13-21)24-19(26)11-9-16-8-10-17(29-3)18(14-16)31(27,28)22-2/h8-11,14,22H,4-7,12-13H2,1-3H3,(H,24,26)
InChIKeyQNKVRUBRNJWJGS-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.67
Rot. Bonds7

About 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]prop-2-enamide

3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]prop-2-enamide (PubChem CID 55980856) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]prop-2-enamide
PubChem CID55980856
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]prop-2-enamide
SMILESCNS(=O)(=O)c1cc(C=CC(=O)NC2(c3noc(C)n3)CCCCCC2)ccc1OC
InChIInChI=1S/C21H28N4O5S/c1-15-23-20(25-30-15)21(12-6-4-5-7-13-21)24-19(26)11-9-16-8-10-17(29-3)18(14-16)31(27,28)22-2/h8-11,14,22H,4-7,12-13H2,1-3H3,(H,24,26)
InChIKeyQNKVRUBRNJWJGS-UHFFFAOYSA-N
XLogP2.67
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 103598328
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]acetamide
CID 55528110
3-fluoro-4-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]benzamide
CID 31164048
(E)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-naphthalen-1-ylprop-2-enamide
CID 31164473
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 32931698
3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 55526444
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[1-(4-methoxyphenyl)cyclopentyl]prop-2-enamide
CID 60618186
N-(5-chloro-2-methoxyphenyl)-2-[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]amino]acetamide
CID 47075222
2-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]-5-morpholin-4-ylsulfonylbenzamide
CID 55528408
2-fluoro-3-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]benzamide
CID 146085075
4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]benzamide
CID 55672305
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 55621973

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]prop-2-enamide?
The IUPAC name of 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]prop-2-enamide (CID 55980856) is 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]prop-2-enamide.
What is the SMILES notation for 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]prop-2-enamide?
The canonical SMILES for 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]prop-2-enamide is CNS(=O)(=O)c1cc(C=CC(=O)NC2(c3noc(C)n3)CCCCCC2)ccc1OC.
What is the InChIKey of 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]prop-2-enamide?
The InChIKey is QNKVRUBRNJWJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-15-23-20(25-30-15)21(12-6-4-5-7-13-21)24-19(26)11-9-16-8-10-17(29-3)18(14-16)31(27,28)22-2/h8-11,14,22H,4-7,12-13H2,1-3H3,(H,24,26).
What are the key properties of 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]prop-2-enamide?
3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]prop-2-enamide has a molecular weight of 448.55 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]prop-2-enamide is sourced from PubChem (CID 55980856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).