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

C16H23N5O2S — CID 111364667

IUPAC2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCc1noc(C)c1C/N=C(\NCC(=O)N(C)C)NCc1cccs1
InChIInChI=1S/C16H23N5O2S/c1-11-14(12(2)23-20-11)9-18-16(19-10-15(22)21(3)4)17-8-13-6-5-7-24-13/h5-7H,8-10H2,1-4H3,(H2,17,18,19)
InChIKeyHSQTZSWPDGJUTK-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.68
Rot. Bonds6

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

2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111364667) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111364667
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCc1noc(C)c1C/N=C(\NCC(=O)N(C)C)NCc1cccs1
InChIInChI=1S/C16H23N5O2S/c1-11-14(12(2)23-20-11)9-18-16(19-10-15(22)21(3)4)17-8-13-6-5-7-24-13/h5-7H,8-10H2,1-4H3,(H2,17,18,19)
InChIKeyHSQTZSWPDGJUTK-UHFFFAOYSA-N
XLogP1.68
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.68
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-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045067
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-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751678
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-(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
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'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364822
2-[[N'-[(3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111251060
N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
CID 110045193

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111364667) is 2-[[N'-[(3,5-dimethyl-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-dimethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is Cc1noc(C)c1C/N=C(\NCC(=O)N(C)C)NCc1cccs1.
What is the InChIKey of 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is HSQTZSWPDGJUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-11-14(12(2)23-20-11)9-18-16(19-10-15(22)21(3)4)17-8-13-6-5-7-24-13/h5-7H,8-10H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 349.46 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111364667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).