N,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

C16H30IN5OS — CID 111510062

IUPACN,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C16H29N5OS.HI/c1-6-13-10-18-14(23-13)11-19-16(17-7-2)20(5)12-15(22)21(8-3)9-4;/h10H,6-9,11-12H2,1-5H3,(H,17,19);1H
InChIKeyGMZUWSCNXGURNA-UHFFFAOYSA-N
MW467.42 g/mol
LogP2.59
Rot. Bonds8

About N,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

N,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111510062) has the molecular formula C16H30IN5OS and a molecular weight of 467.42 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111510062
Molecular FormulaC16H30IN5OS
Molecular Weight467.42 g/mol
Exact Mass467.12
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C16H29N5OS.HI/c1-6-13-10-18-14(23-13)11-19-16(17-7-2)20(5)12-15(22)21(8-3)9-4;/h10H,6-9,11-12H2,1-5H3,(H,17,19);1H
InChIKeyGMZUWSCNXGURNA-UHFFFAOYSA-N
XLogP2.59
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009938
N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009698
N,N-diethyl-2-[[N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009762
3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111520772
N,N-diethyl-2-[[N-ethyl-N'-(isoquinolin-1-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009600
N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009265
1-butyl-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111511171
N,N-diethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010173
2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111822141
N,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010348
2-[[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009237
N,N-diethyl-2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009854

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111510062) is N,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\Cc1ncc(CC)s1)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is GMZUWSCNXGURNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS.HI/c1-6-13-10-18-14(23-13)11-19-16(17-7-2)20(5)12-15(22)21(8-3)9-4;/h10H,6-9,11-12H2,1-5H3,(H,17,19);1H.
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
N,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 467.42 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111510062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).