4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide

C20H29N5S — CID 111238443

IUPAC4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1csc(C)n1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C20H29N5S/c1-15-6-5-7-19(16(15)2)24-10-12-25(13-11-24)20(21-4)22-9-8-18-14-26-17(3)23-18/h5-7,14H,8-13H2,1-4H3,(H,21,22)
InChIKeyOVUCWAHYLSHKJU-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.01
Rot. Bonds4

About 4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide

4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 111238443) has the molecular formula C20H29N5S and a molecular weight of 371.55 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
PubChem CID111238443
Molecular FormulaC20H29N5S
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC Name4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1csc(C)n1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C20H29N5S/c1-15-6-5-7-19(16(15)2)24-10-12-25(13-11-24)20(21-4)22-9-8-18-14-26-17(3)23-18/h5-7,14H,8-13H2,1-4H3,(H,21,22)
InChIKeyOVUCWAHYLSHKJU-UHFFFAOYSA-N
XLogP3.01
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorophenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111186840
4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111238400
4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111513113
methyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254173
4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111238596
N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111238432
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 110648961
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219059
ethyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156971
4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111238091
4-(2,3-dimethylphenyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111513105
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111932347

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide (CID 111238443) is 4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide is C/N=C(\NCCc1csc(C)n1)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is OVUCWAHYLSHKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S/c1-15-6-5-7-19(16(15)2)24-10-12-25(13-11-24)20(21-4)22-9-8-18-14-26-17(3)23-18/h5-7,14H,8-13H2,1-4H3,(H,21,22).
What are the key properties of 4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide?
4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 371.55 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111238443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).