ethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate

C19H24N4O5S — CID 41341954

IUPACethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C19H24N4O5S/c1-3-20-16(25)10-23-15(11-24)9-21-19(23)29-12-17(26)22-14-7-5-13(6-8-14)18(27)28-4-2/h5-9,24H,3-4,10-12H2,1-2H3,(H,20,25)(H,22,26)
InChIKeyKJYYWSWXUMWSRS-UHFFFAOYSA-N
MW420.49 g/mol
LogP1.42
Rot. Bonds10

About ethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 41341954) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID41341954
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Nameethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C19H24N4O5S/c1-3-20-16(25)10-23-15(11-24)9-21-19(23)29-12-17(26)22-14-7-5-13(6-8-14)18(27)28-4-2/h5-9,24H,3-4,10-12H2,1-2H3,(H,20,25)(H,22,26)
InChIKeyKJYYWSWXUMWSRS-UHFFFAOYSA-N
XLogP1.42
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 22576254
2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-ethylacetamide
CID 41341950
2-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-ethylacetamide
CID 41341946
2-[2-(2-anilino-2-oxoethyl)sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propylacetamide
CID 41341971
2-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide
CID 27532498
2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide
CID 41342100
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 18571069
2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propylacetamide
CID 41342035
N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 27443481
N-cyclopentyl-2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 18571102
2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide
CID 18570876
N-ethyl-2-[5-(hydroxymethyl)-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylimidazol-1-yl]acetamide
CID 41341957

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate (CID 41341954) is ethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate is CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is KJYYWSWXUMWSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-3-20-16(25)10-23-15(11-24)9-21-19(23)29-12-17(26)22-14-7-5-13(6-8-14)18(27)28-4-2/h5-9,24H,3-4,10-12H2,1-2H3,(H,20,25)(H,22,26).
What are the key properties of ethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 420.49 g/mol, XLogP of 1.42, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 41341954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).