N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C18H25N5O2S — CID 111881487

IUPACN-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCOc1ccccc1CN/C(=N/C)NCCNC(=O)c1scnc1C
InChIInChI=1S/C18H25N5O2S/c1-4-25-15-8-6-5-7-14(15)11-22-18(19-3)21-10-9-20-17(24)16-13(2)23-12-26-16/h5-8,12H,4,9-11H2,1-3H3,(H,20,24)(H2,19,21,22)
InChIKeySTYOVFOYAXDOFX-UHFFFAOYSA-N
MW375.50 g/mol
LogP1.95
Rot. Bonds8

About N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 111881487) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID111881487
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC NameN-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCOc1ccccc1CN/C(=N/C)NCCNC(=O)c1scnc1C
InChIInChI=1S/C18H25N5O2S/c1-4-25-15-8-6-5-7-14(15)11-22-18(19-3)21-10-9-20-17(24)16-13(2)23-12-26-16/h5-8,12H,4,9-11H2,1-3H3,(H,20,24)(H2,19,21,22)
InChIKeySTYOVFOYAXDOFX-UHFFFAOYSA-N
XLogP1.95
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 110954335
2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111881511
4-methyl-N-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide
CID 111417572
N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111131084
N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111356877
4-methyl-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 111342347
N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111880252
4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 111277323
1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265189
N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111690984
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111845840
4-methyl-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide
CID 110949703

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 111881487) is N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CCOc1ccccc1CN/C(=N/C)NCCNC(=O)c1scnc1C.
What is the InChIKey of N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is STYOVFOYAXDOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-4-25-15-8-6-5-7-14(15)11-22-18(19-3)21-10-9-20-17(24)16-13(2)23-12-26-16/h5-8,12H,4,9-11H2,1-3H3,(H,20,24)(H2,19,21,22).
What are the key properties of N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 375.50 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 111881487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).