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

C14H16FN5O5S — CID 137287909

IUPACN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-(methanesulfonamido)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)NCCOc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C14H16FN5O5S/c1-26(22,23)16-4-5-24-14-12(19-25-20-14)13(18-21)17-11-6-8-2-3-9(15)7-10(8)11/h2-3,7,11,16,21H,4-6H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyCPYQTAYCSXQQOH-NSHDSACASA-N
MW385.38 g/mol
LogP0.16
Rot. Bonds7

About N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-(methanesulfonamido)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-(methanesulfonamido)ethoxy]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137287909) has the molecular formula C14H16FN5O5S and a molecular weight of 385.38 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-(methanesulfonamido)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-(methanesulfonamido)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137287909
Molecular FormulaC14H16FN5O5S
Molecular Weight385.38 g/mol
Exact Mass385.09
IUPAC NameN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-(methanesulfonamido)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)NCCOc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C14H16FN5O5S/c1-26(22,23)16-4-5-24-14-12(19-25-20-14)13(18-21)17-11-6-8-2-3-9(15)7-10(8)11/h2-3,7,11,16,21H,4-6H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyCPYQTAYCSXQQOH-NSHDSACASA-N
XLogP0.16
TPSA138.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 50.16
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-[2-(methanesulfonamido)ethoxy]-1,2,5-oxadiazole-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(methanesulfonamido)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-(methanesulfonamido)ethoxy]-1,2,5-oxadiazole-3-carboximidamide (CID 137287909) is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[2-(methanesulfonamido)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-(methanesulfonamido)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-(methanesulfonamido)ethoxy]-1,2,5-oxadiazole-3-carboximidamide is CS(=O)(=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-(methanesulfonamido)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is CPYQTAYCSXQQOH-NSHDSACASA-N. The full InChI is InChI=1S/C14H16FN5O5S/c1-26(22,23)16-4-5-24-14-12(19-25-20-14)13(18-21)17-11-6-8-2-3-9(15)7-10(8)11/h2-3,7,11,16,21H,4-6H2,1H3,(H,17,18)/t11-/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-(methanesulfonamido)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-(methanesulfonamido)ethoxy]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 385.38 g/mol, XLogP of 0.16, 7 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-[2-(methanesulfonamido)ethoxy]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137287909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).