N'-hydroxy-2,2-dimethyl-3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide

C12H19N5O2S — CID 76919935

IUPACN'-hydroxy-2,2-dimethyl-3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide
SMILESCC(C)(C(=O)N1CCN(c2nccs2)CC1)C(N)=NO
InChIInChI=1S/C12H19N5O2S/c1-12(2,9(13)15-19)10(18)16-4-6-17(7-5-16)11-14-3-8-20-11/h3,8,19H,4-7H2,1-2H3,(H2,13,15)
InChIKeyJGCLITNYSSTFTA-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.56
Rot. Bonds3

About N'-hydroxy-2,2-dimethyl-3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide

N'-hydroxy-2,2-dimethyl-3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide (PubChem CID 76919935) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is N'-hydroxy-2,2-dimethyl-3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2,2-dimethyl-3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide
PubChem CID76919935
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC NameN'-hydroxy-2,2-dimethyl-3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide
SMILESCC(C)(C(=O)N1CCN(c2nccs2)CC1)C(N)=NO
InChIInChI=1S/C12H19N5O2S/c1-12(2,9(13)15-19)10(18)16-4-6-17(7-5-16)11-14-3-8-20-11/h3,8,19H,4-7H2,1-2H3,(H2,13,15)
InChIKeyJGCLITNYSSTFTA-UHFFFAOYSA-N
XLogP0.56
TPSA95.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N'-hydroxy-2-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide
CID 77012304
N'-hydroxy-1-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclopropane-1-carboximidamide
CID 80590607
3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 70866199
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
4,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 71146511
N'-[2-(tert-butylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803442
cyclopropyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 53498835
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 18136601
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 158048076
N'-[2-(dimethylamino)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111028763
N'-(2-methoxy-2-methylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111814741
2,2-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-imine
CID 63178898

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2,2-dimethyl-3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide?
The IUPAC name of N'-hydroxy-2,2-dimethyl-3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide (CID 76919935) is N'-hydroxy-2,2-dimethyl-3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide.
What is the SMILES notation for N'-hydroxy-2,2-dimethyl-3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide?
The canonical SMILES for N'-hydroxy-2,2-dimethyl-3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide is CC(C)(C(=O)N1CCN(c2nccs2)CC1)C(N)=NO.
What is the InChIKey of N'-hydroxy-2,2-dimethyl-3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide?
The InChIKey is JGCLITNYSSTFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-12(2,9(13)15-19)10(18)16-4-6-17(7-5-16)11-14-3-8-20-11/h3,8,19H,4-7H2,1-2H3,(H2,13,15).
What are the key properties of N'-hydroxy-2,2-dimethyl-3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide?
N'-hydroxy-2,2-dimethyl-3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide has a molecular weight of 297.38 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2,2-dimethyl-3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide is sourced from PubChem (CID 76919935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).