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

C18H24ClN5O2S — CID 111068613

IUPACN'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCCOc1c(Cl)cc(C/N=C(\N)N2CCN(c3nccs3)CC2)cc1OC
InChIInChI=1S/C18H24ClN5O2S/c1-3-26-16-14(19)10-13(11-15(16)25-2)12-22-17(20)23-5-7-24(8-6-23)18-21-4-9-27-18/h4,9-11H,3,5-8,12H2,1-2H3,(H2,20,22)
InChIKeyMFOJLTKUHAZYNC-UHFFFAOYSA-N
MW409.94 g/mol
LogP2.84
Rot. Bonds6

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

N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111068613) has the molecular formula C18H24ClN5O2S and a molecular weight of 409.94 g/mol. Its IUPAC name is N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111068613
Molecular FormulaC18H24ClN5O2S
Molecular Weight409.94 g/mol
Exact Mass409.13
IUPAC NameN'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCCOc1c(Cl)cc(C/N=C(\N)N2CCN(c3nccs3)CC2)cc1OC
InChIInChI=1S/C18H24ClN5O2S/c1-3-26-16-14(19)10-13(11-15(16)25-2)12-22-17(20)23-5-7-24(8-6-23)18-21-4-9-27-18/h4,9-11H,3,5-8,12H2,1-2H3,(H2,20,22)
InChIKeyMFOJLTKUHAZYNC-UHFFFAOYSA-N
XLogP2.84
TPSA76.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 52.84
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

N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111095770
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111095769
N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051871
N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111101167
N'-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045872
N'-[(4-tert-butylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045490
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051251
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207715
N'-[(3-bromo-5-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111076982
N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111068613) is N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is CCOc1c(Cl)cc(C/N=C(\N)N2CCN(c3nccs3)CC2)cc1OC.
What is the InChIKey of N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is MFOJLTKUHAZYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O2S/c1-3-26-16-14(19)10-13(11-15(16)25-2)12-22-17(20)23-5-7-24(8-6-23)18-21-4-9-27-18/h4,9-11H,3,5-8,12H2,1-2H3,(H2,20,22).
What are the key properties of N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 409.94 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111068613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).