ethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide

C14H25N3O4S — CID 91424748

IUPACethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide
SMILESC=CCN(C)S(=O)(=O)CC1CCCCc2noc(=O)n21.CC
InChIInChI=1S/C12H19N3O4S.C2H6/c1-3-8-14(2)20(17,18)9-10-6-4-5-7-11-13-19-12(16)15(10)11;1-2/h3,10H,1,4-9H2,2H3;1-2H3
InChIKeySAOWODKQKLUEBJ-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.58
Rot. Bonds5

About ethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide

ethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide (PubChem CID 91424748) has the molecular formula C14H25N3O4S and a molecular weight of 331.44 g/mol. Its IUPAC name is ethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide.

Molecular Properties

Compound Nameethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide
PubChem CID91424748
Molecular FormulaC14H25N3O4S
Molecular Weight331.44 g/mol
Exact Mass331.16
IUPAC Nameethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide
SMILESC=CCN(C)S(=O)(=O)CC1CCCCc2noc(=O)n21.CC
InChIInChI=1S/C12H19N3O4S.C2H6/c1-3-8-14(2)20(17,18)9-10-6-4-5-7-11-13-19-12(16)15(10)11;1-2/h3,10H,1,4-9H2,2H3;1-2H3
InChIKeySAOWODKQKLUEBJ-UHFFFAOYSA-N
XLogP1.58
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide with MolForge

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Related Compounds

N-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide
CID 22901439
methyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate
CID 22901421
(E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid
CID 23500534
(2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid
CID 59922998
5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 90919418
tert-butyl (4R)-2,2-dimethyl-4-[(Z)-3-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 59923010
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid
CID 23500553
(7R)-1-methyl-7-prop-2-enylazepan-2-one
CID 59072764
4-(2-ethylpiperidin-1-yl)sulfonyl-5-methyl-1,2-oxazol-3-amine
CID 56923137
(7R)-7-prop-2-enyloxepan-2-one
CID 12914542
2-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylpiperidine-1-sulfonamide
CID 103340573
[(1E)-1-[(2R)-2-ethenylcyclohexylidene]ethoxy]-trimethylsilane
CID 134955061

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide?
The IUPAC name of ethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide (CID 91424748) is ethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide.
What is the SMILES notation for ethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide?
The canonical SMILES for ethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide is C=CCN(C)S(=O)(=O)CC1CCCCc2noc(=O)n21.CC.
What is the InChIKey of ethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide?
The InChIKey is SAOWODKQKLUEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S.C2H6/c1-3-8-14(2)20(17,18)9-10-6-4-5-7-11-13-19-12(16)15(10)11;1-2/h3,10H,1,4-9H2,2H3;1-2H3.
What are the key properties of ethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide?
ethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide has a molecular weight of 331.44 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide is sourced from PubChem (CID 91424748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).