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

C15H27IN6S — CID 111026582

IUPACN'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)N1CCN(c2nccs2)CC1.I
InChIInChI=1S/C15H26N6S.HI/c1-2-19-6-3-4-13(19)12-18-14(16)20-7-9-21(10-8-20)15-17-5-11-22-15;/h5,11,13H,2-4,6-10,12H2,1H3,(H2,16,18);1H
InChIKeyVQRSCCVJKDKQGJ-UHFFFAOYSA-N
MW450.39 g/mol
LogP1.68
Rot. Bonds4

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

N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111026582) has the molecular formula C15H27IN6S and a molecular weight of 450.39 g/mol. Its IUPAC name is N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111026582
Molecular FormulaC15H27IN6S
Molecular Weight450.39 g/mol
Exact Mass450.11
IUPAC NameN'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)N1CCN(c2nccs2)CC1.I
InChIInChI=1S/C15H26N6S.HI/c1-2-19-6-3-4-13(19)12-18-14(16)20-7-9-21(10-8-20)15-17-5-11-22-15;/h5,11,13H,2-4,6-10,12H2,1H3,(H2,16,18);1H
InChIKeyVQRSCCVJKDKQGJ-UHFFFAOYSA-N
XLogP1.68
TPSA60.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 51.68
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'-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803536
N'-[(1-ethylpiperidin-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111084304
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026588
N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111083010
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
2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111032115
N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111822090
N'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111823278

Frequently Asked Questions

What is the IUPAC name of N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111026582) is N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN1CCCC1C/N=C(\N)N1CCN(c2nccs2)CC1.I.
What is the InChIKey of N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is VQRSCCVJKDKQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6S.HI/c1-2-19-6-3-4-13(19)12-18-14(16)20-7-9-21(10-8-20)15-17-5-11-22-15;/h5,11,13H,2-4,6-10,12H2,1H3,(H2,16,18);1H.
What are the key properties of N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 450.39 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111026582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).