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

C20H34IN5O4S — CID 110046244

IUPACethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-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)NCC2CCCCO2)nc1C.I
InChIInChI=1S/C20H33N5O4S.HI/c1-6-28-19(27)17-13(2)23-18(30-17)14(3)24-20(22-12-16(26)25(4)5)21-11-15-9-7-8-10-29-15;/h14-15H,6-12H2,1-5H3,(H2,21,22,24);1H
InChIKeyLAWMLFCYUCODSW-UHFFFAOYSA-N
MW567.49 g/mol
LogP2.50
Rot. Bonds8

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

ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide (PubChem CID 110046244) has the molecular formula C20H34IN5O4S and a molecular weight of 567.49 g/mol. Its IUPAC name is ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-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-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide
PubChem CID110046244
Molecular FormulaC20H34IN5O4S
Molecular Weight567.49 g/mol
Exact Mass567.14
IUPAC Nameethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-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)NCC2CCCCO2)nc1C.I
InChIInChI=1S/C20H33N5O4S.HI/c1-6-28-19(27)17-13(2)23-18(30-17)14(3)24-20(22-12-16(26)25(4)5)21-11-15-9-7-8-10-29-15;/h14-15H,6-12H2,1-5H3,(H2,21,22,24);1H
InChIKeyLAWMLFCYUCODSW-UHFFFAOYSA-N
XLogP2.50
TPSA105.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.49
LogP ≤ 52.50
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'}

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Related Compounds

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-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110046267
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
ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide
CID 110059119
N,N-dimethyl-2-[[(3-methylbutan-2-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110037263
N,N-dimethyl-2-[[[2-(5-methyl-1,3-thiazol-2-yl)propylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110034820
N,N-dimethyl-2-[[(1-naphthalen-2-ylethylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110037914
2-[[(1-methoxypropan-2-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111906865
2-[[(butan-2-ylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492222
N,N-dimethyl-2-[[[2-(5-methyl-1,3-thiazol-2-yl)propylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110034821
2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045699
2-[[[1-(2-chlorophenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110037839

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-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-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide (CID 110046244) is ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-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-(oxan-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-(oxan-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)NCC2CCCCO2)nc1C.I.
What is the InChIKey of ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide?
The InChIKey is LAWMLFCYUCODSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O4S.HI/c1-6-28-19(27)17-13(2)23-18(30-17)14(3)24-20(22-12-16(26)25(4)5)21-11-15-9-7-8-10-29-15;/h14-15H,6-12H2,1-5H3,(H2,21,22,24);1H.
What are the key properties of ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide?
ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide has a molecular weight of 567.49 g/mol, XLogP of 2.50, 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-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide is sourced from PubChem (CID 110046244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).