N-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C22H28IN5O2S — CID 111291030

IUPACN-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C22H27N5O2S.HI/c1-3-23-22(24-15-17-16-29-21(25-17)20-8-5-13-30-20)27-11-9-26(10-12-27)18-6-4-7-19(14-18)28-2;/h4-8,13-14,16H,3,9-12,15H2,1-2H3,(H,23,24);1H
InChIKeyULFYTIYVDRAGCS-UHFFFAOYSA-N
MW553.47 g/mol
LogP4.32
Rot. Bonds6

About N-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111291030) has the molecular formula C22H28IN5O2S and a molecular weight of 553.47 g/mol. Its IUPAC name is N-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111291030
Molecular FormulaC22H28IN5O2S
Molecular Weight553.47 g/mol
Exact Mass553.10
IUPAC NameN-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C22H27N5O2S.HI/c1-3-23-22(24-15-17-16-29-21(25-17)20-8-5-13-30-20)27-11-9-26(10-12-27)18-6-4-7-19(14-18)28-2;/h4-8,13-14,16H,3,9-12,15H2,1-2H3,(H,23,24);1H
InChIKeyULFYTIYVDRAGCS-UHFFFAOYSA-N
XLogP4.32
TPSA66.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.47
LogP ≤ 54.32
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163188
N-ethyl-3-(4-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731984
N-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269711
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111679864
N-ethyl-4-(4-methoxyphenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111242137
N,2-diethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 109486174
N'-methyl-4-phenyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide
CID 110961005
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
N-ethyl-4-(3-methoxyphenyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290962
N-ethyl-4-(3-methoxyphenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290152
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111742791
2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111290890

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111291030) is N-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1coc(-c2cccs2)n1)N1CCN(c2cccc(OC)c2)CC1.I.
What is the InChIKey of N-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ULFYTIYVDRAGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S.HI/c1-3-23-22(24-15-17-16-29-21(25-17)20-8-5-13-30-20)27-11-9-26(10-12-27)18-6-4-7-19(14-18)28-2;/h4-8,13-14,16H,3,9-12,15H2,1-2H3,(H,23,24);1H.
What are the key properties of N-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 553.47 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111291030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).