ethyl 2-[1-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate

C23H28N4O3S — CID 110059100

IUPACethyl 2-[1-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(C)N/C(=N/Cc2ccccc2)NCCc2ccco2)nc1C
InChIInChI=1S/C23H28N4O3S/c1-4-29-22(28)20-16(2)26-21(31-20)17(3)27-23(24-13-12-19-11-8-14-30-19)25-15-18-9-6-5-7-10-18/h5-11,14,17H,4,12-13,15H2,1-3H3,(H2,24,25,27)
InChIKeyHSENPGRYBNHEID-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.26
Rot. Bonds9

About ethyl 2-[1-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[1-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 110059100) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is ethyl 2-[1-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID110059100
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Nameethyl 2-[1-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(C)N/C(=N/Cc2ccccc2)NCCc2ccco2)nc1C
InChIInChI=1S/C23H28N4O3S/c1-4-29-22(28)20-16(2)26-21(31-20)17(3)27-23(24-13-12-19-11-8-14-30-19)25-15-18-9-6-5-7-10-18/h5-11,14,17H,4,12-13,15H2,1-3H3,(H2,24,25,27)
InChIKeyHSENPGRYBNHEID-UHFFFAOYSA-N
XLogP4.26
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.26
H-Bond Donors ≤ 52
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

ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110059108
ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide
CID 110059119
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine
CID 110060128
ethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate
CID 71921096
ethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate
CID 97100257
ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide
CID 110046252
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494059
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine
CID 111753522
2-[[[2-(furan-2-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545758
2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110060661
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111491446
2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110051696

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[1-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 110059100) is ethyl 2-[1-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[1-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C(C)N/C(=N/Cc2ccccc2)NCCc2ccco2)nc1C.
What is the InChIKey of ethyl 2-[1-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is HSENPGRYBNHEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-4-29-22(28)20-16(2)26-21(31-20)17(3)27-23(24-13-12-19-11-8-14-30-19)25-15-18-9-6-5-7-10-18/h5-11,14,17H,4,12-13,15H2,1-3H3,(H2,24,25,27).
What are the key properties of ethyl 2-[1-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[1-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 110059100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).