4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide

C20H29N5O2S — CID 111514878

IUPAC4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ncc(C)s1)N1CCN(Cc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C20H29N5O2S/c1-15-12-22-19(28-15)13-23-20(21-2)25-9-7-24(8-10-25)14-16-11-17(26-3)5-6-18(16)27-4/h5-6,11-12H,7-10,13-14H2,1-4H3,(H,21,23)
InChIKeyJAUXUXPMXLIWED-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.36
Rot. Bonds6

About 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide

4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111514878) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
PubChem CID111514878
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ncc(C)s1)N1CCN(Cc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C20H29N5O2S/c1-15-12-22-19(28-15)13-23-20(21-2)25-9-7-24(8-10-25)14-16-11-17(26-3)5-6-18(16)27-4/h5-6,11-12H,7-10,13-14H2,1-4H3,(H,21,23)
InChIKeyJAUXUXPMXLIWED-UHFFFAOYSA-N
XLogP2.36
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-propylpiperazine-1-carboximidamide
CID 111303223
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 111303247
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 111303297
4-[(2,5-dimethoxyphenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303104
4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303194
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide
CID 111303101
4-[(2,5-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303306
N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109402202
2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111303042
4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111303017
N'-methyl-4-(2-methylpropyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516142
4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111303459

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide (CID 111514878) is 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1ncc(C)s1)N1CCN(Cc2cc(OC)ccc2OC)CC1.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is JAUXUXPMXLIWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-15-12-22-19(28-15)13-23-20(21-2)25-9-7-24(8-10-25)14-16-11-17(26-3)5-6-18(16)27-4/h5-6,11-12H,7-10,13-14H2,1-4H3,(H,21,23).
What are the key properties of 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide?
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 403.55 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111514878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).