N'-hydroxy-4-[(1-methylsulfanylpiperidin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide

C9H16N6O2S — CID 142416530

IUPACN'-hydroxy-4-[(1-methylsulfanylpiperidin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCSN1CCC(Nc2nonc2/C(N)=N/O)CC1
InChIInChI=1S/C9H16N6O2S/c1-18-15-4-2-6(3-5-15)11-9-7(8(10)12-16)13-17-14-9/h6,16H,2-5H2,1H3,(H2,10,12)(H,11,14)
InChIKeyTTWZDKBAVBNZKP-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.32
Rot. Bonds4

About N'-hydroxy-4-[(1-methylsulfanylpiperidin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide

N'-hydroxy-4-[(1-methylsulfanylpiperidin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 142416530) has the molecular formula C9H16N6O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is N'-hydroxy-4-[(1-methylsulfanylpiperidin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(1-methylsulfanylpiperidin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID142416530
Molecular FormulaC9H16N6O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC NameN'-hydroxy-4-[(1-methylsulfanylpiperidin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCSN1CCC(Nc2nonc2/C(N)=N/O)CC1
InChIInChI=1S/C9H16N6O2S/c1-18-15-4-2-6(3-5-15)11-9-7(8(10)12-16)13-17-14-9/h6,16H,2-5H2,1H3,(H2,10,12)(H,11,14)
InChIKeyTTWZDKBAVBNZKP-UHFFFAOYSA-N
XLogP0.32
TPSA112.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.32
H-Bond Donors ≤ 53
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-hydroxy-4-[(1-methylsulfanylpiperidin-4-yl)amino]-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'-hydroxy-4-[(1-methylsulfanylpiperidin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-hydroxy-4-[(1-methylsulfanylpiperidin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide (CID 142416530) is N'-hydroxy-4-[(1-methylsulfanylpiperidin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-[(1-methylsulfanylpiperidin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-hydroxy-4-[(1-methylsulfanylpiperidin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide is CSN1CCC(Nc2nonc2/C(N)=N/O)CC1.
What is the InChIKey of N'-hydroxy-4-[(1-methylsulfanylpiperidin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is TTWZDKBAVBNZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2S/c1-18-15-4-2-6(3-5-15)11-9-7(8(10)12-16)13-17-14-9/h6,16H,2-5H2,1H3,(H2,10,12)(H,11,14).
What are the key properties of N'-hydroxy-4-[(1-methylsulfanylpiperidin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide?
N'-hydroxy-4-[(1-methylsulfanylpiperidin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 272.33 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(1-methylsulfanylpiperidin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 142416530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).