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

C18H25N5O2S — CID 111277323

IUPAC4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC/N=C(\NCCNC(=O)c1scnc1C)NCCOc1ccc(C)cc1
InChIInChI=1S/C18H25N5O2S/c1-13-4-6-15(7-5-13)25-11-10-22-18(19-3)21-9-8-20-17(24)16-14(2)23-12-26-16/h4-7,12H,8-11H2,1-3H3,(H,20,24)(H2,19,21,22)
InChIKeyCUDCNFMYKMYTJC-UHFFFAOYSA-N
MW375.50 g/mol
LogP1.73
Rot. Bonds8

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

4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 111277323) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID111277323
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC/N=C(\NCCNC(=O)c1scnc1C)NCCOc1ccc(C)cc1
InChIInChI=1S/C18H25N5O2S/c1-13-4-6-15(7-5-13)25-11-10-22-18(19-3)21-9-8-20-17(24)16-14(2)23-12-26-16/h4-7,12H,8-11H2,1-3H3,(H,20,24)(H2,19,21,22)
InChIKeyCUDCNFMYKMYTJC-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
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

4-methyl-N-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide
CID 111417572
4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 111622572
N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111276599
N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111649500
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 110954335
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
N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111653047
N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111881487
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111845840
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 110940234
N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 109431273

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 111277323) is 4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide is C/N=C(\NCCNC(=O)c1scnc1C)NCCOc1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is CUDCNFMYKMYTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-13-4-6-15(7-5-13)25-11-10-22-18(19-3)21-9-8-20-17(24)16-14(2)23-12-26-16/h4-7,12H,8-11H2,1-3H3,(H,20,24)(H2,19,21,22).
What are the key properties of 4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 375.50 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 111277323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).