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

C21H35N5O3S — CID 110046257

IUPACethyl 2-[1-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(C)N/C(=N\CC(=O)N(C)C)NCC2CCCCC2)nc1C
InChIInChI=1S/C21H35N5O3S/c1-6-29-20(28)18-14(2)24-19(30-18)15(3)25-21(23-13-17(27)26(4)5)22-12-16-10-8-7-9-11-16/h15-16H,6-13H2,1-5H3,(H2,22,23,25)
InChIKeyGGBRJCFYDUOMMJ-UHFFFAOYSA-N
MW437.61 g/mol
LogP2.89
Rot. Bonds8

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

ethyl 2-[1-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 110046257) has the molecular formula C21H35N5O3S and a molecular weight of 437.61 g/mol. Its IUPAC name is ethyl 2-[1-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID110046257
Molecular FormulaC21H35N5O3S
Molecular Weight437.61 g/mol
Exact Mass437.25
IUPAC Nameethyl 2-[1-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(C)N/C(=N\CC(=O)N(C)C)NCC2CCCCC2)nc1C
InChIInChI=1S/C21H35N5O3S/c1-6-29-20(28)18-14(2)24-19(30-18)15(3)25-21(23-13-17(27)26(4)5)22-12-16-10-8-7-9-11-16/h15-16H,6-13H2,1-5H3,(H2,22,23,25)
InChIKeyGGBRJCFYDUOMMJ-UHFFFAOYSA-N
XLogP2.89
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[1-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate 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'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide
CID 110046244
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
2-[[(cyclohexylmethylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767470
2-[[(cyclohexylmethylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110043349
N-(cyclohexylmethyl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55684410
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
ethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate
CID 110040143
2-[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 109482625
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-[[(cyclohexylmethylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491784
2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035066

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[1-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 110046257) is ethyl 2-[1-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[1-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C(C)N/C(=N\CC(=O)N(C)C)NCC2CCCCC2)nc1C.
What is the InChIKey of ethyl 2-[1-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is GGBRJCFYDUOMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3S/c1-6-29-20(28)18-14(2)24-19(30-18)15(3)25-21(23-13-17(27)26(4)5)22-12-16-10-8-7-9-11-16/h15-16H,6-13H2,1-5H3,(H2,22,23,25).
What are the key properties of ethyl 2-[1-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[1-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 437.61 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 110046257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).