4-[(2S)-2,3-dihydroxypropyl]sulfanyl-N'-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C15H17FN4O4S — CID 137297376

IUPAC4-[(2S)-2,3-dihydroxypropyl]sulfanyl-N'-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESOC[C@H](O)CSc1nonc1/C(=N/[C@H]1CCc2ccc(F)cc21)NO
InChIInChI=1S/C15H17FN4O4S/c16-9-3-1-8-2-4-12(11(8)5-9)17-14(18-23)13-15(20-24-19-13)25-7-10(22)6-21/h1,3,5,10,12,21-23H,2,4,6-7H2,(H,17,18)/t10-,12-/m0/s1
InChIKeyWXKLCFNVASMVMG-JQWIXIFHSA-N
MW368.39 g/mol
LogP1.07
Rot. Bonds6

About 4-[(2S)-2,3-dihydroxypropyl]sulfanyl-N'-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-[(2S)-2,3-dihydroxypropyl]sulfanyl-N'-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137297376) has the molecular formula C15H17FN4O4S and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[(2S)-2,3-dihydroxypropyl]sulfanyl-N'-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-[(2S)-2,3-dihydroxypropyl]sulfanyl-N'-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137297376
Molecular FormulaC15H17FN4O4S
Molecular Weight368.39 g/mol
Exact Mass368.10
IUPAC Name4-[(2S)-2,3-dihydroxypropyl]sulfanyl-N'-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESOC[C@H](O)CSc1nonc1/C(=N/[C@H]1CCc2ccc(F)cc21)NO
InChIInChI=1S/C15H17FN4O4S/c16-9-3-1-8-2-4-12(11(8)5-9)17-14(18-23)13-15(20-24-19-13)25-7-10(22)6-21/h1,3,5,10,12,21-23H,2,4,6-7H2,(H,17,18)/t10-,12-/m0/s1
InChIKeyWXKLCFNVASMVMG-JQWIXIFHSA-N
XLogP1.07
TPSA124.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 4-[(2S)-2,3-dihydroxypropyl]sulfanyl-N'-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-[(2S)-2,3-dihydroxypropyl]sulfanyl-N'-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137297376) is 4-[(2S)-2,3-dihydroxypropyl]sulfanyl-N'-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-[(2S)-2,3-dihydroxypropyl]sulfanyl-N'-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-[(2S)-2,3-dihydroxypropyl]sulfanyl-N'-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is OC[C@H](O)CSc1nonc1/C(=N/[C@H]1CCc2ccc(F)cc21)NO.
What is the InChIKey of 4-[(2S)-2,3-dihydroxypropyl]sulfanyl-N'-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is WXKLCFNVASMVMG-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H17FN4O4S/c16-9-3-1-8-2-4-12(11(8)5-9)17-14(18-23)13-15(20-24-19-13)25-7-10(22)6-21/h1,3,5,10,12,21-23H,2,4,6-7H2,(H,17,18)/t10-,12-/m0/s1.
What are the key properties of 4-[(2S)-2,3-dihydroxypropyl]sulfanyl-N'-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-[(2S)-2,3-dihydroxypropyl]sulfanyl-N'-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 368.39 g/mol, XLogP of 1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2,3-dihydroxypropyl]sulfanyl-N'-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137297376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).