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

C16H20FN5O4S — CID 137293525

IUPACN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[4-(methylsulfonimidoyl)butoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)CCCCOc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C16H20FN5O4S/c1-27(18,24)7-3-2-6-25-16-14(21-26-22-16)15(20-23)19-13-8-10-4-5-11(17)9-12(10)13/h4-5,9,13,18,23H,2-3,6-8H2,1H3,(H,19,20)/t13-,27?/m0/s1
InChIKeyKOLBGLKSEBFHCG-NGXIVSIZSA-N
MW397.43 g/mol
LogP2.07
Rot. Bonds8

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

N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[4-(methylsulfonimidoyl)butoxy]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137293525) has the molecular formula C16H20FN5O4S and a molecular weight of 397.43 g/mol. Its IUPAC name is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[4-(methylsulfonimidoyl)butoxy]-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-[4-(methylsulfonimidoyl)butoxy]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137293525
Molecular FormulaC16H20FN5O4S
Molecular Weight397.43 g/mol
Exact Mass397.12
IUPAC NameN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[4-(methylsulfonimidoyl)butoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)CCCCOc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C16H20FN5O4S/c1-27(18,24)7-3-2-6-25-16-14(21-26-22-16)15(20-23)19-13-8-10-4-5-11(17)9-12(10)13/h4-5,9,13,18,23H,2-3,6-8H2,1H3,(H,19,20)/t13-,27?/m0/s1
InChIKeyKOLBGLKSEBFHCG-NGXIVSIZSA-N
XLogP2.07
TPSA133.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.07
H-Bond Donors ≤ 53
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'}

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

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Related Compounds

US11034661, Example 1
CID 137287874
US11034661, Example 17
CID 137287879
US11034661, Example 31
CID 137287880
US11034661, Example 43
CID 137287883
US11034661, Example 34
CID 137287892
US11034661, Example 6
CID 137287909
US11034661, Example 32
CID 137287910
US11034661, Example 29
CID 137287912
US10927086, Example 51
CID 137293528
Propoxy)-1,2,5-oxadiazole-3-carboximidamide
CID 137293542
US10927086, Example 41
CID 137293548
US10927086, Example 49
CID 137293566

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-[4-(methylsulfonimidoyl)butoxy]-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-[4-(methylsulfonimidoyl)butoxy]-1,2,5-oxadiazole-3-carboximidamide (CID 137293525) is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[4-(methylsulfonimidoyl)butoxy]-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-[4-(methylsulfonimidoyl)butoxy]-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-[4-(methylsulfonimidoyl)butoxy]-1,2,5-oxadiazole-3-carboximidamide is [H]N=S(C)(=O)CCCCOc1nonc1/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-[4-(methylsulfonimidoyl)butoxy]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is KOLBGLKSEBFHCG-NGXIVSIZSA-N. The full InChI is InChI=1S/C16H20FN5O4S/c1-27(18,24)7-3-2-6-25-16-14(21-26-22-16)15(20-23)19-13-8-10-4-5-11(17)9-12(10)13/h4-5,9,13,18,23H,2-3,6-8H2,1H3,(H,19,20)/t13-,27?/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-[4-(methylsulfonimidoyl)butoxy]-1,2,5-oxadiazole-3-carboximidamide?
N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[4-(methylsulfonimidoyl)butoxy]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 397.43 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 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-[4-(methylsulfonimidoyl)butoxy]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137293525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).