ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate

C26H29N3O4S — CID 3168738

IUPACethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1ncc(-c2ccccc2)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C26H29N3O4S/c1-2-32-25(31)18-28(21-12-7-4-8-13-21)24(30)19-34-26-27-16-23(20-10-5-3-6-11-20)29(26)17-22-14-9-15-33-22/h3-8,10-13,16,22H,2,9,14-15,17-19H2,1H3
InChIKeyNXIAAIKSUYXHMF-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.42
Rot. Bonds10

About ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate

ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate (PubChem CID 3168738) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate
PubChem CID3168738
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Nameethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1ncc(-c2ccccc2)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C26H29N3O4S/c1-2-32-25(31)18-28(21-12-7-4-8-13-21)24(30)19-34-26-27-16-23(20-10-5-3-6-11-20)29(26)17-22-14-9-15-33-22/h3-8,10-13,16,22H,2,9,14-15,17-19H2,1H3
InChIKeyNXIAAIKSUYXHMF-UHFFFAOYSA-N
XLogP4.42
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide
CID 43040873
N-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 42084151
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 17440346
1-[[(2S)-oxolan-2-yl]methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-phenylimidazole
CID 94578664
3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 51319699
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 24591737
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 40795320
N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 24591698
N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide
CID 24591710
N-(2-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 3168723
N-(2-methoxyphenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169936
1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone
CID 55485838

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate (CID 3168738) is ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate is CCOC(=O)CN(C(=O)CSc1ncc(-c2ccccc2)n1CC1CCCO1)c1ccccc1.
What is the InChIKey of ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate?
The InChIKey is NXIAAIKSUYXHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-2-32-25(31)18-28(21-12-7-4-8-13-21)24(30)19-34-26-27-16-23(20-10-5-3-6-11-20)29(26)17-22-14-9-15-33-22/h3-8,10-13,16,22H,2,9,14-15,17-19H2,1H3.
What are the key properties of ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate?
ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate has a molecular weight of 479.60 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate is sourced from PubChem (CID 3168738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).