N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethoxy]-1,2,5-oxadiazole-3-carboximidamide

C14H17FN6O4S — CID 137293528

IUPACN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)NCCOc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C14H17FN6O4S/c1-26(16,23)17-4-5-24-14-12(20-25-21-14)13(19-22)18-11-6-8-2-3-9(15)7-10(8)11/h2-3,7,11,22H,4-6H2,1H3,(H,18,19)(H2,16,17,23)/t11-,26?/m0/s1
InChIKeyWOGWDAWDTQEUHZ-AIGWJHGLSA-N
MW384.39 g/mol
LogP0.79
Rot. Bonds7

About N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethoxy]-1,2,5-oxadiazole-3-carboximidamide

N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethoxy]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137293528) has the molecular formula C14H17FN6O4S and a molecular weight of 384.39 g/mol. Its IUPAC name is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethoxy]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethoxy]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137293528
Molecular FormulaC14H17FN6O4S
Molecular Weight384.39 g/mol
Exact Mass384.10
IUPAC NameN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)NCCOc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C14H17FN6O4S/c1-26(16,23)17-4-5-24-14-12(20-25-21-14)13(19-22)18-11-6-8-2-3-9(15)7-10(8)11/h2-3,7,11,22H,4-6H2,1H3,(H,18,19)(H2,16,17,23)/t11-,26?/m0/s1
InChIKeyWOGWDAWDTQEUHZ-AIGWJHGLSA-N
XLogP0.79
TPSA145.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethoxy]-1,2,5-oxadiazole-3-carboximidamide (CID 137293528) is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethoxy]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethoxy]-1,2,5-oxadiazole-3-carboximidamide is [H]N=S(C)(=O)NCCOc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO.
What is the InChIKey of N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is WOGWDAWDTQEUHZ-AIGWJHGLSA-N. The full InChI is InChI=1S/C14H17FN6O4S/c1-26(16,23)17-4-5-24-14-12(20-25-21-14)13(19-22)18-11-6-8-2-3-9(15)7-10(8)11/h2-3,7,11,22H,4-6H2,1H3,(H,18,19)(H2,16,17,23)/t11-,26?/m0/s1.
What are the key properties of N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethoxy]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 384.39 g/mol, XLogP of 0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethoxy]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137293528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).