2-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide

C9H15N5O4S — CID 142298350

IUPAC2-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide
SMILESC/N=C(\NO)c1nonc1SCC(=O)NCC(C)O
InChIInChI=1S/C9H15N5O4S/c1-5(15)3-11-6(16)4-19-9-7(13-18-14-9)8(10-2)12-17/h5,15,17H,3-4H2,1-2H3,(H,10,12)(H,11,16)
InChIKeyJZNCPCCJZDKXDU-UHFFFAOYSA-N
MW289.32 g/mol
LogP-0.99
Rot. Bonds6

About 2-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide

2-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide (PubChem CID 142298350) has the molecular formula C9H15N5O4S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide
PubChem CID142298350
Molecular FormulaC9H15N5O4S
Molecular Weight289.32 g/mol
Exact Mass289.08
IUPAC Name2-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide
SMILESC/N=C(\NO)c1nonc1SCC(=O)NCC(C)O
InChIInChI=1S/C9H15N5O4S/c1-5(15)3-11-6(16)4-19-9-7(13-18-14-9)8(10-2)12-17/h5,15,17H,3-4H2,1-2H3,(H,10,12)(H,11,16)
InChIKeyJZNCPCCJZDKXDU-UHFFFAOYSA-N
XLogP-0.99
TPSA132.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 5-0.99
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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Related Compounds

N-hydroxy-4-[(2R)-2-hydroxy-3-(sulfamoylamino)propyl]sulfanyl-N'-methyl-1,2,5-oxadiazole-3-carboximidamide
CID 166855143
2-[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide
CID 129260852
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide
CID 137359784
N-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide
CID 142298378
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 157157610
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
CID 137223177
N-[(2R)-2-hydroxypropyl]-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 40558768
2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 154004264
N'-hydroxy-N-(2-hydroxypropyl)butanediamide
CID 86244799
N-[(2S)-2-hydroxypropyl]-2-phenylsulfanylacetamide
CID 83029625
N-[(2R)-2-hydroxypropyl]-2-[(3-oxo-4H-quinoxalin-2-yl)sulfanyl]acetamide
CID 27209722
N-[(2R)-2-hydroxypropyl]-2-phthalazin-1-ylsulfanylacetamide
CID 40543272

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide?
The IUPAC name of 2-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide (CID 142298350) is 2-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide.
What is the SMILES notation for 2-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide?
The canonical SMILES for 2-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide is C/N=C(\NO)c1nonc1SCC(=O)NCC(C)O.
What is the InChIKey of 2-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide?
The InChIKey is JZNCPCCJZDKXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O4S/c1-5(15)3-11-6(16)4-19-9-7(13-18-14-9)8(10-2)12-17/h5,15,17H,3-4H2,1-2H3,(H,10,12)(H,11,16).
What are the key properties of 2-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide?
2-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide has a molecular weight of 289.32 g/mol, XLogP of -0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide is sourced from PubChem (CID 142298350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).