N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C22H34IN5O3S — CID 109413932

IUPACN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1sc(C)nc1C)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I
InChIInChI=1S/C22H33N5O3S.HI/c1-15-20(31-16(2)25-15)13-24-22(23-3)27-9-7-26(8-10-27)14-17-11-18(28-4)21(30-6)19(12-17)29-5;/h11-12H,7-10,13-14H2,1-6H3,(H,23,24);1H
InChIKeyUZBWOEWPPXJDDD-UHFFFAOYSA-N
MW575.52 g/mol
LogP3.30
Rot. Bonds7

About N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109413932) has the molecular formula C22H34IN5O3S and a molecular weight of 575.52 g/mol. Its IUPAC name is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID109413932
Molecular FormulaC22H34IN5O3S
Molecular Weight575.52 g/mol
Exact Mass575.14
IUPAC NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1sc(C)nc1C)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I
InChIInChI=1S/C22H33N5O3S.HI/c1-15-20(31-16(2)25-15)13-24-22(23-3)27-9-7-26(8-10-27)14-17-11-18(28-4)21(30-6)19(12-17)29-5;/h11-12H,7-10,13-14H2,1-6H3,(H,23,24);1H
InChIKeyUZBWOEWPPXJDDD-UHFFFAOYSA-N
XLogP3.30
TPSA71.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-benzyl-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413856
N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413744
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413334
N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109414003
N'-methyl-N-(2-methylsulfanylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413616
N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413935
N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413595
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413731
methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide
CID 109413867
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111776033
N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109414100
N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413634

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 109413932) is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1sc(C)nc1C)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I.
What is the InChIKey of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is UZBWOEWPPXJDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3S.HI/c1-15-20(31-16(2)25-15)13-24-22(23-3)27-9-7-26(8-10-27)14-17-11-18(28-4)21(30-6)19(12-17)29-5;/h11-12H,7-10,13-14H2,1-6H3,(H,23,24);1H.
What are the key properties of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 575.52 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109413932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).