N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide

C20H30IN7OS — CID 109435944

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCc1nc2c(s1)CCCC2)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C20H29N7OS.HI/c1-21-20(22-9-5-8-18-24-16-6-3-4-7-17(16)29-18)26-10-11-27(19(28)14-26)15-12-23-25(2)13-15;/h12-13H,3-11,14H2,1-2H3,(H,21,22);1H
InChIKeyJEGYNZLZNOOKDL-UHFFFAOYSA-N
MW543.48 g/mol
LogP2.23
Rot. Bonds5

About N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109435944) has the molecular formula C20H30IN7OS and a molecular weight of 543.48 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID109435944
Molecular FormulaC20H30IN7OS
Molecular Weight543.48 g/mol
Exact Mass543.13
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCc1nc2c(s1)CCCC2)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C20H29N7OS.HI/c1-21-20(22-9-5-8-18-24-16-6-3-4-7-17(16)29-18)26-10-11-27(19(28)14-26)15-12-23-25(2)13-15;/h12-13H,3-11,14H2,1-2H3,(H,21,22);1H
InChIKeyJEGYNZLZNOOKDL-UHFFFAOYSA-N
XLogP2.23
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-methyl-4-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433322
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-oxopiperazine-1-carboximidamide
CID 109434443
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436326
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(3-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
CID 109435417
N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432725
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109436378
N-[3-(dipropylamino)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433229
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
CID 109435905
N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436461

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide (CID 109435944) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCc1nc2c(s1)CCCC2)N1CCN(c2cnn(C)c2)C(=O)C1.I.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is JEGYNZLZNOOKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7OS.HI/c1-21-20(22-9-5-8-18-24-16-6-3-4-7-17(16)29-18)26-10-11-27(19(28)14-26)15-12-23-25(2)13-15;/h12-13H,3-11,14H2,1-2H3,(H,21,22);1H.
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 543.48 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).