ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate

C21H27N3O4S — CID 42918615

IUPACethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(C)c(C)n2CC2CCCO2)cc1
InChIInChI=1S/C21H27N3O4S/c1-4-27-20(26)16-7-9-17(10-8-16)23-19(25)13-29-21-22-14(2)15(3)24(21)12-18-6-5-11-28-18/h7-10,18H,4-6,11-13H2,1-3H3,(H,23,25)
InChIKeyVZXHLPAXIRGAJX-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.59
Rot. Bonds8

About ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 42918615) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID42918615
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Nameethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(C)c(C)n2CC2CCCO2)cc1
InChIInChI=1S/C21H27N3O4S/c1-4-27-20(26)16-7-9-17(10-8-16)23-19(25)13-29-21-22-14(2)15(3)24(21)12-18-6-5-11-28-18/h7-10,18H,4-6,11-13H2,1-3H3,(H,23,25)
InChIKeyVZXHLPAXIRGAJX-UHFFFAOYSA-N
XLogP3.59
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 1148940
ethyl 4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1156654
ethyl 2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 42889522
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 17447645
N-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide
CID 46812874
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide
CID 25341684
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 46812725
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 30010395
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 93255820
2-[4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 31876581
2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 864515
methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 41085334

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate (CID 42918615) is ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc(C)c(C)n2CC2CCCO2)cc1.
What is the InChIKey of ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is VZXHLPAXIRGAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-4-27-20(26)16-7-9-17(10-8-16)23-19(25)13-29-21-22-14(2)15(3)24(21)12-18-6-5-11-28-18/h7-10,18H,4-6,11-13H2,1-3H3,(H,23,25).
What are the key properties of ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 417.53 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 42918615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).