N'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H26IN5O2S — CID 111820409

IUPACN'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCOc1cccc(OC(C)C/N=C(\N)N2CCN(c3nccs3)CC2)c1.I
InChIInChI=1S/C18H25N5O2S.HI/c1-14(25-16-5-3-4-15(12-16)24-2)13-21-17(19)22-7-9-23(10-8-22)18-20-6-11-26-18;/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,19,21);1H
InChIKeyRYMSUBYILKIXQK-UHFFFAOYSA-N
MW503.41 g/mol
LogP2.67
Rot. Bonds6

About N'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111820409) has the molecular formula C18H26IN5O2S and a molecular weight of 503.41 g/mol. Its IUPAC name is N'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111820409
Molecular FormulaC18H26IN5O2S
Molecular Weight503.41 g/mol
Exact Mass503.09
IUPAC NameN'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCOc1cccc(OC(C)C/N=C(\N)N2CCN(c3nccs3)CC2)c1.I
InChIInChI=1S/C18H25N5O2S.HI/c1-14(25-16-5-3-4-15(12-16)24-2)13-21-17(19)22-7-9-23(10-8-22)18-20-6-11-26-18;/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,19,21);1H
InChIKeyRYMSUBYILKIXQK-UHFFFAOYSA-N
XLogP2.67
TPSA76.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111820606
N'-[2-(4-fluorophenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111820342
N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111093343
N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111757958
N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111757959
N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111082576
N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111027825
N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111079475
N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111090444
N'-[2-(2-methylphenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111800348
N'-(2-methoxy-2-methylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111814741
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111095769

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111820409) is N'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is COc1cccc(OC(C)C/N=C(\N)N2CCN(c3nccs3)CC2)c1.I.
What is the InChIKey of N'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is RYMSUBYILKIXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S.HI/c1-14(25-16-5-3-4-15(12-16)24-2)13-21-17(19)22-7-9-23(10-8-22)18-20-6-11-26-18;/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,19,21);1H.
What are the key properties of N'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 503.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111820409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).