2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide

C15H19N5OS — CID 119116936

IUPAC2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide
SMILESC/N=C(/NCC(=O)Nc1ccccc1)NCc1nc(C)cs1
InChIInChI=1S/C15H19N5OS/c1-11-10-22-14(19-11)9-18-15(16-2)17-8-13(21)20-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,20,21)(H2,16,17,18)
InChIKeyKFFWPQSRQZRECF-UHFFFAOYSA-N
MW317.42 g/mol
LogP1.76
Rot. Bonds5

About 2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide

2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide (PubChem CID 119116936) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide
PubChem CID119116936
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide
SMILESC/N=C(/NCC(=O)Nc1ccccc1)NCc1nc(C)cs1
InChIInChI=1S/C15H19N5OS/c1-11-10-22-14(19-11)9-18-15(16-2)17-8-13(21)20-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,20,21)(H2,16,17,18)
InChIKeyKFFWPQSRQZRECF-UHFFFAOYSA-N
XLogP1.76
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide
CID 111938995
2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111179524
N-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385311
1-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119116994
1-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119116993
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119146190
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
CID 110953442
4-[[[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873147
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 110953235
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119116973
2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111876178
2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111197646

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide?
The IUPAC name of 2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide (CID 119116936) is 2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide?
The canonical SMILES for 2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide is C/N=C(/NCC(=O)Nc1ccccc1)NCc1nc(C)cs1.
What is the InChIKey of 2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide?
The InChIKey is KFFWPQSRQZRECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-11-10-22-14(19-11)9-18-15(16-2)17-8-13(21)20-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,20,21)(H2,16,17,18).
What are the key properties of 2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide?
2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide has a molecular weight of 317.42 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide is sourced from PubChem (CID 119116936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).