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

C16H29IN6S — CID 111084304

IUPACN'-[(1-ethylpiperidin-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN1CCCC(C/N=C(\N)N2CCN(c3nccs3)CC2)C1.I
InChIInChI=1S/C16H28N6S.HI/c1-2-20-6-3-4-14(13-20)12-19-15(17)21-7-9-22(10-8-21)16-18-5-11-23-16;/h5,11,14H,2-4,6-10,12-13H2,1H3,(H2,17,19);1H
InChIKeyKGTQAWPRJNTFJZ-UHFFFAOYSA-N
MW464.42 g/mol
LogP1.93
Rot. Bonds4

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

N'-[(1-ethylpiperidin-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111084304) has the molecular formula C16H29IN6S and a molecular weight of 464.42 g/mol. Its IUPAC name is N'-[(1-ethylpiperidin-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1-ethylpiperidin-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111084304
Molecular FormulaC16H29IN6S
Molecular Weight464.42 g/mol
Exact Mass464.12
IUPAC NameN'-[(1-ethylpiperidin-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN1CCCC(C/N=C(\N)N2CCN(c3nccs3)CC2)C1.I
InChIInChI=1S/C16H28N6S.HI/c1-2-20-6-3-4-14(13-20)12-19-15(17)21-7-9-22(10-8-21)16-18-5-11-23-16;/h5,11,14H,2-4,6-10,12-13H2,1H3,(H2,17,19);1H
InChIKeyKGTQAWPRJNTFJZ-UHFFFAOYSA-N
XLogP1.93
TPSA60.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 51.93
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

4-(1,3-thiazol-2-yl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide
CID 111084395
N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026582
tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111083010
N'-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803536
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111076762
N'-(3-pyrrolidin-1-ylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111034808
N'-(2-piperidin-1-ylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111036881
N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
N'-(2-butoxyethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111075048
N'-[2-(4-methylpiperidin-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111056721

Frequently Asked Questions

What is the IUPAC name of N'-[(1-ethylpiperidin-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1-ethylpiperidin-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111084304) is N'-[(1-ethylpiperidin-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1-ethylpiperidin-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1-ethylpiperidin-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN1CCCC(C/N=C(\N)N2CCN(c3nccs3)CC2)C1.I.
What is the InChIKey of N'-[(1-ethylpiperidin-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is KGTQAWPRJNTFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6S.HI/c1-2-20-6-3-4-14(13-20)12-19-15(17)21-7-9-22(10-8-21)16-18-5-11-23-16;/h5,11,14H,2-4,6-10,12-13H2,1H3,(H2,17,19);1H.
What are the key properties of N'-[(1-ethylpiperidin-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[(1-ethylpiperidin-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 464.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-ethylpiperidin-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111084304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).