N'-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H23IN6OS — CID 111823690

IUPACN'-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1CC(=O)Nc2ccccc21)N1CCN(c2nccs2)CC1
InChIInChI=1S/C18H22N6OS.HI/c19-17(23-6-8-24(9-7-23)18-20-5-10-26-18)21-12-13-11-16(25)22-15-4-2-1-3-14(13)15;/h1-5,10,13H,6-9,11-12H2,(H2,19,21)(H,22,25);1H
InChIKeyIXNZJYIUSSBDQV-UHFFFAOYSA-N
MW498.39 g/mol
LogP2.32
Rot. Bonds3

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

N'-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111823690) has the molecular formula C18H23IN6OS and a molecular weight of 498.39 g/mol. Its IUPAC name is N'-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111823690
Molecular FormulaC18H23IN6OS
Molecular Weight498.39 g/mol
Exact Mass498.07
IUPAC NameN'-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1CC(=O)Nc2ccccc21)N1CCN(c2nccs2)CC1
InChIInChI=1S/C18H22N6OS.HI/c19-17(23-6-8-24(9-7-23)18-20-5-10-26-18)21-12-13-11-16(25)22-15-4-2-1-3-14(13)15;/h1-5,10,13H,6-9,11-12H2,(H2,19,21)(H,22,25);1H
InChIKeyIXNZJYIUSSBDQV-UHFFFAOYSA-N
XLogP2.32
TPSA86.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N'-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111823690) is N'-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CC1CC(=O)Nc2ccccc21)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IXNZJYIUSSBDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS.HI/c19-17(23-6-8-24(9-7-23)18-20-5-10-26-18)21-12-13-11-16(25)22-15-4-2-1-3-14(13)15;/h1-5,10,13H,6-9,11-12H2,(H2,19,21)(H,22,25);1H.
What are the key properties of N'-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 498.39 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111823690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).