1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine

C15H23N7O3S — CID 109456312

IUPAC1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCn1cc([N+](=O)[O-])cn1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C15H23N7O3S/c1-11(25-4)14-19-12(10-26-14)8-20(3)15(16-2)17-5-6-21-9-13(7-18-21)22(23)24/h7,9-11H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyGIPNXSLMFVLXHU-UHFFFAOYSA-N
MW381.46 g/mol
LogP1.66
Rot. Bonds8

About 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine (PubChem CID 109456312) has the molecular formula C15H23N7O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine
PubChem CID109456312
Molecular FormulaC15H23N7O3S
Molecular Weight381.46 g/mol
Exact Mass381.16
IUPAC Name1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCn1cc([N+](=O)[O-])cn1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C15H23N7O3S/c1-11(25-4)14-19-12(10-26-14)8-20(3)15(16-2)17-5-6-21-9-13(7-18-21)22(23)24/h7,9-11H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyGIPNXSLMFVLXHU-UHFFFAOYSA-N
XLogP1.66
TPSA110.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine
CID 109423858
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 109456410
3-(2-ethylsulfonylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109454597
3-[2-(4-benzylpiperazin-1-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456734
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(2-methylphenyl)ethyl]guanidine
CID 109454492
3-(3-ethoxypropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455400
3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456671
3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456938
N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 109455424
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(5-piperidin-1-ylpentyl)guanidine
CID 109456958
3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456366
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109457053

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine?
The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine (CID 109456312) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine is C/N=C(\NCCn1cc([N+](=O)[O-])cn1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine?
The InChIKey is GIPNXSLMFVLXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O3S/c1-11(25-4)14-19-12(10-26-14)8-20(3)15(16-2)17-5-6-21-9-13(7-18-21)22(23)24/h7,9-11H,5-6,8H2,1-4H3,(H,16,17).
What are the key properties of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine?
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine has a molecular weight of 381.46 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine is sourced from PubChem (CID 109456312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).