ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide

C19H28IN5O3S2 — CID 110046252

IUPACethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide
SMILESCCOC(=O)c1sc(C(C)N/C(=N/CC(=O)N(C)C)NCc2cccs2)nc1C.I
InChIInChI=1S/C19H27N5O3S2.HI/c1-6-27-18(26)16-12(2)22-17(29-16)13(3)23-19(21-11-15(25)24(4)5)20-10-14-8-7-9-28-14;/h7-9,13H,6,10-11H2,1-5H3,(H2,20,21,23);1H
InChIKeyAPDWYTSBSNOJNU-UHFFFAOYSA-N
MW565.50 g/mol
LogP3.19
Rot. Bonds8

About ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide

ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide (PubChem CID 110046252) has the molecular formula C19H28IN5O3S2 and a molecular weight of 565.50 g/mol. Its IUPAC name is ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide
PubChem CID110046252
Molecular FormulaC19H28IN5O3S2
Molecular Weight565.50 g/mol
Exact Mass565.07
IUPAC Nameethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide
SMILESCCOC(=O)c1sc(C(C)N/C(=N/CC(=O)N(C)C)NCc2cccs2)nc1C.I
InChIInChI=1S/C19H27N5O3S2.HI/c1-6-27-18(26)16-12(2)22-17(29-16)13(3)23-19(21-11-15(25)24(4)5)20-10-14-8-7-9-28-14;/h7-9,13H,6,10-11H2,1-5H3,(H2,20,21,23);1H
InChIKeyAPDWYTSBSNOJNU-UHFFFAOYSA-N
XLogP3.19
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[1-[[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110046267
ethyl 2-[1-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110046257
ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide
CID 110046244
2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111298256
2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045717
N,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110047647
N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 111363793
ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110059108
2-[[[(1-cyclopropyl-2-methoxyethyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048733
2-[[[(3-ethoxy-4-methylpentyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111718228
N,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110044736
ethyl 2-[1-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110059100

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide?
The IUPAC name of ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide (CID 110046252) is ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide?
The canonical SMILES for ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide is CCOC(=O)c1sc(C(C)N/C(=N/CC(=O)N(C)C)NCc2cccs2)nc1C.I.
What is the InChIKey of ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide?
The InChIKey is APDWYTSBSNOJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S2.HI/c1-6-27-18(26)16-12(2)22-17(29-16)13(3)23-19(21-11-15(25)24(4)5)20-10-14-8-7-9-28-14;/h7-9,13H,6,10-11H2,1-5H3,(H2,20,21,23);1H.
What are the key properties of ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide?
ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide has a molecular weight of 565.50 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide is sourced from PubChem (CID 110046252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).