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

C18H31N5O3S — CID 110046267

IUPACethyl 2-[1-[[N-butan-2-yl-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)NC(C)CC)nc1C
InChIInChI=1S/C18H31N5O3S/c1-8-11(3)20-18(19-10-14(24)23(6)7)22-13(5)16-21-12(4)15(27-16)17(25)26-9-2/h11,13H,8-10H2,1-7H3,(H2,19,20,22)
InChIKeyVIGONTDEUSRLNJ-UHFFFAOYSA-N
MW397.55 g/mol
LogP2.11
Rot. Bonds8

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

ethyl 2-[1-[[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 110046267) has the molecular formula C18H31N5O3S and a molecular weight of 397.55 g/mol. Its IUPAC name is ethyl 2-[1-[[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID110046267
Molecular FormulaC18H31N5O3S
Molecular Weight397.55 g/mol
Exact Mass397.21
IUPAC Nameethyl 2-[1-[[N-butan-2-yl-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)NC(C)CC)nc1C
InChIInChI=1S/C18H31N5O3S/c1-8-11(3)20-18(19-10-14(24)23(6)7)22-13(5)16-21-12(4)15(27-16)17(25)26-9-2/h11,13H,8-10H2,1-7H3,(H2,19,20,22)
InChIKeyVIGONTDEUSRLNJ-UHFFFAOYSA-N
XLogP2.11
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 52.11
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'}

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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'-[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-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide
CID 110046244
2-[[(butan-2-ylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492138
ethyl 2-(1-aminoethyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 146082192
ethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate
CID 142196617
2-[[(butan-2-ylamino)-(1-naphthalen-1-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038035
ethyl 4-methyl-2-[(1R)-1-[(3-methylfuran-2-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylate
CID 97100260
ethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate
CID 71921096
ethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate
CID 97100257
ethyl 2-[1-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110059108
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-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[1-[[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 110046267) is ethyl 2-[1-[[N-butan-2-yl-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-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[1-[[N-butan-2-yl-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)NC(C)CC)nc1C.
What is the InChIKey of ethyl 2-[1-[[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is VIGONTDEUSRLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3S/c1-8-11(3)20-18(19-10-14(24)23(6)7)22-13(5)16-21-12(4)15(27-16)17(25)26-9-2/h11,13H,8-10H2,1-7H3,(H2,19,20,22).
What are the key properties of ethyl 2-[1-[[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[1-[[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 397.55 g/mol, XLogP of 2.11, 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-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 110046267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).