N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C15H28IN5OS — CID 111757958

IUPACN'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCOC(C/N=C(\N)N1CCN(c2nccs2)CC1)C(C)(C)C.I
InChIInChI=1S/C15H27N5OS.HI/c1-15(2,3)12(21-4)11-18-13(16)19-6-8-20(9-7-19)14-17-5-10-22-14;/h5,10,12H,6-9,11H2,1-4H3,(H2,16,18);1H
InChIKeyUSHOMULDMKPRRP-UHFFFAOYSA-N
MW453.39 g/mol
LogP2.26
Rot. Bonds4

About N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111757958) has the molecular formula C15H28IN5OS and a molecular weight of 453.39 g/mol. Its IUPAC name is N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111757958
Molecular FormulaC15H28IN5OS
Molecular Weight453.39 g/mol
Exact Mass453.11
IUPAC NameN'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCOC(C/N=C(\N)N1CCN(c2nccs2)CC1)C(C)(C)C.I
InChIInChI=1S/C15H27N5OS.HI/c1-15(2,3)12(21-4)11-18-13(16)19-6-8-20(9-7-19)14-17-5-10-22-14;/h5,10,12H,6-9,11H2,1-4H3,(H2,16,18);1H
InChIKeyUSHOMULDMKPRRP-UHFFFAOYSA-N
XLogP2.26
TPSA66.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111757959
N'-(2-methoxy-2-methylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111814741
N'-[2-(dimethylamino)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111028763
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111090444
N'-[2-(tert-butylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803442
N'-[2-(2-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111820606
N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111101386
N'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111820409
N'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111101303
N'-[(4-tert-butylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045490

Frequently Asked Questions

What is the IUPAC name of N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111757958) is N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is COC(C/N=C(\N)N1CCN(c2nccs2)CC1)C(C)(C)C.I.
What is the InChIKey of N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is USHOMULDMKPRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5OS.HI/c1-15(2,3)12(21-4)11-18-13(16)19-6-8-20(9-7-19)14-17-5-10-22-14;/h5,10,12H,6-9,11H2,1-4H3,(H2,16,18);1H.
What are the key properties of N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 453.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111757958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).