5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride

C30H33ClF2N10O8S2 — CID 172919638

IUPAC5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride
SMILESCC(C)(O)C(O)CSc1nonc1/C(=N/c1ccc(F)c(C#N)c1)NO.CC(C)(O)C(O)CSc1nonc1/C(Cl)=N/O.N#Cc1cc(N)ccc1F
InChIInChI=1S/C15H16FN5O4S.C8H12ClN3O4S.C7H5FN2/c1-15(2,23)11(22)7-26-14-12(20-25-21-14)13(19-24)18-9-3-4-10(16)8(5-9)6-17;1-8(2,14)4(13)3-17-7-5(6(9)10-15)11-16-12-7;8-7-2-1-6(10)3-5(7)4-9/h3-5,11,22-24H,7H2,1-2H3,(H,18,19);4,13-15H,3H2,1-2H3;1-3H,10H2/b;10-6-;
InChIKeyBUMOWOABTRBZGE-QGUHYDRSSA-N
MW799.24 g/mol
LogP3.31
Rot. Bonds11

About 5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride

5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride (PubChem CID 172919638) has the molecular formula C30H33ClF2N10O8S2 and a molecular weight of 799.24 g/mol. Its IUPAC name is 5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride.

Molecular Properties

Compound Name5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride
PubChem CID172919638
Molecular FormulaC30H33ClF2N10O8S2
Molecular Weight799.24 g/mol
Exact Mass798.16
IUPAC Name5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride
SMILESCC(C)(O)C(O)CSc1nonc1/C(=N/c1ccc(F)c(C#N)c1)NO.CC(C)(O)C(O)CSc1nonc1/C(Cl)=N/O.N#Cc1cc(N)ccc1F
InChIInChI=1S/C15H16FN5O4S.C8H12ClN3O4S.C7H5FN2/c1-15(2,23)11(22)7-26-14-12(20-25-21-14)13(19-24)18-9-3-4-10(16)8(5-9)6-17;1-8(2,14)4(13)3-17-7-5(6(9)10-15)11-16-12-7;8-7-2-1-6(10)3-5(7)4-9/h3-5,11,22-24H,7H2,1-2H3,(H,18,19);4,13-15H,3H2,1-2H3;1-3H,10H2/b;10-6-;
InChIKeyBUMOWOABTRBZGE-QGUHYDRSSA-N
XLogP3.31
TPSA309.57 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.24
LogP ≤ 53.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride with MolForge

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Related Compounds

N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 137217301
2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid
CID 137223204
[(2R)-2,3-dihydroxy-3-methylbutyl] (2Z)-3-(3-cyano-4-fluorophenyl)imino-3-(hydroxyamino)-2-hydroxyiminopropanimidothioate
CID 174342784
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxopropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 137223064
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(5-hydroxy-5-methyl-2-oxohexyl)sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 159094128
N'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 135510760
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-hydroxy-2-(methanesulfonamido)propyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 137360268
4-[2-[[amino-[(N'-methylcarbamimidoyl)amino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298211
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 137223231
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide
CID 137223131
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide
CID 137359784
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 137223165

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride?
The IUPAC name of 5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride (CID 172919638) is 5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride.
What is the SMILES notation for 5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride?
The canonical SMILES for 5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride is CC(C)(O)C(O)CSc1nonc1/C(=N/c1ccc(F)c(C#N)c1)NO.CC(C)(O)C(O)CSc1nonc1/C(Cl)=N/O.N#Cc1cc(N)ccc1F.
What is the InChIKey of 5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride?
The InChIKey is BUMOWOABTRBZGE-QGUHYDRSSA-N. The full InChI is InChI=1S/C15H16FN5O4S.C8H12ClN3O4S.C7H5FN2/c1-15(2,23)11(22)7-26-14-12(20-25-21-14)13(19-24)18-9-3-4-10(16)8(5-9)6-17;1-8(2,14)4(13)3-17-7-5(6(9)10-15)11-16-12-7;8-7-2-1-6(10)3-5(7)4-9/h3-5,11,22-24H,7H2,1-2H3,(H,18,19);4,13-15H,3H2,1-2H3;1-3H,10H2/b;10-6-;.
What are the key properties of 5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride?
5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride has a molecular weight of 799.24 g/mol, XLogP of 3.31, 11 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride is sourced from PubChem (CID 172919638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).