3-[2-[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

C21H25N5O2S — CID 111634327

IUPAC3-[2-[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C21H25N5O2S/c1-3-23-21(24-10-9-15-6-4-7-16(12-15)19(27)22-2)25-13-17-14-28-20(26-17)18-8-5-11-29-18/h4-8,11-12,14H,3,9-10,13H2,1-2H3,(H,22,27)(H2,23,24,25)
InChIKeyKLFXQUXQWBNJKB-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.06
Rot. Bonds8

About 3-[2-[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111634327) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111634327
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name3-[2-[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C21H25N5O2S/c1-3-23-21(24-10-9-15-6-4-7-16(12-15)19(27)22-2)25-13-17-14-28-20(26-17)18-8-5-11-29-18/h4-8,11-12,14H,3,9-10,13H2,1-2H3,(H,22,27)(H2,23,24,25)
InChIKeyKLFXQUXQWBNJKB-UHFFFAOYSA-N
XLogP3.06
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110940051
3-[2-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632089
1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111161034
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111209439
3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632353
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111532878
3-[2-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631884
3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633192
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111176185
3-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634020
1-(3-ethoxypropyl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111224544

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111634327) is 3-[2-[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is CCN/C(=N\Cc1coc(-c2cccs2)n1)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is KLFXQUXQWBNJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-3-23-21(24-10-9-15-6-4-7-16(12-15)19(27)22-2)25-13-17-14-28-20(26-17)18-8-5-11-29-18/h4-8,11-12,14H,3,9-10,13H2,1-2H3,(H,22,27)(H2,23,24,25).
What are the key properties of 3-[2-[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 411.53 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111634327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).