2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C18H27N5O2S — CID 110045067

IUPAC2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCc1noc(CC)c1C/N=C(\NCC(=O)N(C)C)NCc1cccs1
InChIInChI=1S/C18H27N5O2S/c1-5-15-14(16(6-2)25-22-15)11-20-18(21-12-17(24)23(3)4)19-10-13-8-7-9-26-13/h7-9H,5-6,10-12H2,1-4H3,(H2,19,20,21)
InChIKeyYAIUSPVNYNTAGB-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.18
Rot. Bonds8

About 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110045067) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110045067
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC Name2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCc1noc(CC)c1C/N=C(\NCC(=O)N(C)C)NCc1cccs1
InChIInChI=1S/C18H27N5O2S/c1-5-15-14(16(6-2)25-22-15)11-20-18(21-12-17(24)23(3)4)19-10-13-8-7-9-26-13/h7-9H,5-6,10-12H2,1-4H3,(H2,19,20,21)
InChIKeyYAIUSPVNYNTAGB-UHFFFAOYSA-N
XLogP2.18
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364667
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-cyclohexyl-N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045061
2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045079
2-[[N'-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111175648
N,N-dimethyl-2-[[N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
CID 111707279
2-[[N'-[(4-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111184007
2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364010
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'-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110045067) is 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is CCc1noc(CC)c1C/N=C(\NCC(=O)N(C)C)NCc1cccs1.
What is the InChIKey of 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is YAIUSPVNYNTAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S/c1-5-15-14(16(6-2)25-22-15)11-20-18(21-12-17(24)23(3)4)19-10-13-8-7-9-26-13/h7-9H,5-6,10-12H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 377.51 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110045067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).