N,N-dimethyl-2-[[N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide

C14H21N7OS — CID 111707279

IUPACN,N-dimethyl-2-[[N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1ncnn1C)NCc1cccs1
InChIInChI=1S/C14H21N7OS/c1-20(2)13(22)9-17-14(15-7-11-5-4-6-23-11)16-8-12-18-10-19-21(12)3/h4-6,10H,7-9H2,1-3H3,(H2,15,16,17)
InChIKeyIGDJULAYUNUUSA-UHFFFAOYSA-N
MW335.44 g/mol
LogP0.20
Rot. Bonds6

About N,N-dimethyl-2-[[N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide (PubChem CID 111707279) has the molecular formula C14H21N7OS and a molecular weight of 335.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
PubChem CID111707279
Molecular FormulaC14H21N7OS
Molecular Weight335.44 g/mol
Exact Mass335.15
IUPAC NameN,N-dimethyl-2-[[N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1ncnn1C)NCc1cccs1
InChIInChI=1S/C14H21N7OS/c1-20(2)13(22)9-17-14(15-7-11-5-4-6-23-11)16-8-12-18-10-19-21(12)3/h4-6,10H,7-9H2,1-3H3,(H2,15,16,17)
InChIKeyIGDJULAYUNUUSA-UHFFFAOYSA-N
XLogP0.20
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 50.20
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

2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364010
2-[[N'-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111175649
N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111360378
2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364667
N,N-dimethyl-2-[[N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
CID 111591457
2-[[N'-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111175648
2-[[N'-[(4-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111184007
2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045067
2-[[N'-[(3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111251060
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364822
N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
CID 110045193
N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111493950

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide (CID 111707279) is N,N-dimethyl-2-[[N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide is CN(C)C(=O)CN/C(=N\Cc1ncnn1C)NCc1cccs1.
What is the InChIKey of N,N-dimethyl-2-[[N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide?
The InChIKey is IGDJULAYUNUUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7OS/c1-20(2)13(22)9-17-14(15-7-11-5-4-6-23-11)16-8-12-18-10-19-21(12)3/h4-6,10H,7-9H2,1-3H3,(H2,15,16,17).
What are the key properties of N,N-dimethyl-2-[[N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide has a molecular weight of 335.44 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111707279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).