N'-hydroxy-2-[4-(thiane-2-carbonyl)piperazin-1-yl]butanimidamide

C14H26N4O2S — CID 80595154

IUPACN'-hydroxy-2-[4-(thiane-2-carbonyl)piperazin-1-yl]butanimidamide
SMILESCCC(C(N)=NO)N1CCN(C(=O)C2CCCCS2)CC1
InChIInChI=1S/C14H26N4O2S/c1-2-11(13(15)16-20)17-6-8-18(9-7-17)14(19)12-5-3-4-10-21-12/h11-12,20H,2-10H2,1H3,(H2,15,16)
InChIKeyXEKXOSGHTQXXCI-UHFFFAOYSA-N
MW314.46 g/mol
LogP0.94
Rot. Bonds4

About N'-hydroxy-2-[4-(thiane-2-carbonyl)piperazin-1-yl]butanimidamide

N'-hydroxy-2-[4-(thiane-2-carbonyl)piperazin-1-yl]butanimidamide (PubChem CID 80595154) has the molecular formula C14H26N4O2S and a molecular weight of 314.46 g/mol. Its IUPAC name is N'-hydroxy-2-[4-(thiane-2-carbonyl)piperazin-1-yl]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-(thiane-2-carbonyl)piperazin-1-yl]butanimidamide
PubChem CID80595154
Molecular FormulaC14H26N4O2S
Molecular Weight314.46 g/mol
Exact Mass314.18
IUPAC NameN'-hydroxy-2-[4-(thiane-2-carbonyl)piperazin-1-yl]butanimidamide
SMILESCCC(C(N)=NO)N1CCN(C(=O)C2CCCCS2)CC1
InChIInChI=1S/C14H26N4O2S/c1-2-11(13(15)16-20)17-6-8-18(9-7-17)14(19)12-5-3-4-10-21-12/h11-12,20H,2-10H2,1H3,(H2,15,16)
InChIKeyXEKXOSGHTQXXCI-UHFFFAOYSA-N
XLogP0.94
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[4-(thiane-2-carbonyl)piperazin-1-yl]propanoic acid
CID 80594583
piperidin-1-yl(thian-2-yl)methanone
CID 80596392
2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]-N'-hydroxybutanimidamide
CID 77012475
N'-hydroxy-2-(4-propan-2-ylpiperazin-1-yl)butanimidamide
CID 76915824
2-[4-(cyclopropylmethyl)piperazin-1-yl]-N'-hydroxybutanimidamide
CID 76915724
4-(thiane-2-carbonyl)piperazine-1-carbaldehyde
CID 110850168
[4-(2-aminoethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80595049
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxybutanimidamide
CID 76915793
N'-hydroxy-2-[4-(thiadiazole-4-carbonyl)piperazin-1-yl]butanimidamide
CID 77060589
4-(1-amino-1-hydroxyiminobutan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 104858959
2-(4-acetylpiperazin-1-yl)-N'-hydroxypentanimidamide
CID 55222178
N'-hydroxy-2-(4-pentylpiperazin-1-yl)butanimidamide
CID 77012073

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[4-(thiane-2-carbonyl)piperazin-1-yl]butanimidamide?
The IUPAC name of N'-hydroxy-2-[4-(thiane-2-carbonyl)piperazin-1-yl]butanimidamide (CID 80595154) is N'-hydroxy-2-[4-(thiane-2-carbonyl)piperazin-1-yl]butanimidamide.
What is the SMILES notation for N'-hydroxy-2-[4-(thiane-2-carbonyl)piperazin-1-yl]butanimidamide?
The canonical SMILES for N'-hydroxy-2-[4-(thiane-2-carbonyl)piperazin-1-yl]butanimidamide is CCC(C(N)=NO)N1CCN(C(=O)C2CCCCS2)CC1.
What is the InChIKey of N'-hydroxy-2-[4-(thiane-2-carbonyl)piperazin-1-yl]butanimidamide?
The InChIKey is XEKXOSGHTQXXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2S/c1-2-11(13(15)16-20)17-6-8-18(9-7-17)14(19)12-5-3-4-10-21-12/h11-12,20H,2-10H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-2-[4-(thiane-2-carbonyl)piperazin-1-yl]butanimidamide?
N'-hydroxy-2-[4-(thiane-2-carbonyl)piperazin-1-yl]butanimidamide has a molecular weight of 314.46 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[4-(thiane-2-carbonyl)piperazin-1-yl]butanimidamide is sourced from PubChem (CID 80595154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).