N'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H24IN5OS — CID 111810199

IUPACN'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\N)N1CCN(c2nccs2)CC1.I
InChIInChI=1S/C18H23N5OS.HI/c1-2-12-24-16-6-4-3-5-15(16)14-21-17(19)22-8-10-23(11-9-22)18-20-7-13-25-18;/h2-7,13H,1,8-12,14H2,(H2,19,21);1H
InChIKeyROTRTLUCVZTCHF-UHFFFAOYSA-N
MW485.40 g/mol
LogP2.96
Rot. Bonds6

About N'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111810199) has the molecular formula C18H24IN5OS and a molecular weight of 485.40 g/mol. Its IUPAC name is N'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111810199
Molecular FormulaC18H24IN5OS
Molecular Weight485.40 g/mol
Exact Mass485.07
IUPAC NameN'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\N)N1CCN(c2nccs2)CC1.I
InChIInChI=1S/C18H23N5OS.HI/c1-2-12-24-16-6-4-3-5-15(16)14-21-17(19)22-8-10-23(11-9-22)18-20-7-13-25-18;/h2-7,13H,1,8-12,14H2,(H2,19,21);1H
InChIKeyROTRTLUCVZTCHF-UHFFFAOYSA-N
XLogP2.96
TPSA66.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 52.96
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111084049
N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111030107
N'-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045872
N'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide
CID 111810182
N'-[(2-methoxy-3-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111050682
N'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111089545
4-(1,3-thiazol-2-yl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111050425
N'-[3-(2-methylphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803614
N'-[(2,6-difluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 75468898
N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111811249
N'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 110027054
N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747

Frequently Asked Questions

What is the IUPAC name of N'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111810199) is N'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is C=CCOc1ccccc1C/N=C(\N)N1CCN(c2nccs2)CC1.I.
What is the InChIKey of N'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ROTRTLUCVZTCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS.HI/c1-2-12-24-16-6-4-3-5-15(16)14-21-17(19)22-8-10-23(11-9-22)18-20-7-13-25-18;/h2-7,13H,1,8-12,14H2,(H2,19,21);1H.
What are the key properties of N'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 485.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111810199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).